logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05386047

 MMsINC code: MMs02457554
Type: Neutral
Formula: C20H21N7O6S
SMILES:   S=C1N2C3=C(N=C(NC3=O)N)NCC2CN1c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O
)=O
InChI:   InChI=1/C20H21N7O6S/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=150.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.497 g/mol  logS: -4.63643  SlogP: -1.2733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859988  Sterimol/B1: 2.45103  Sterimol/B2: 4.73094  Sterimol/B3: 5.06679
  Sterimol/B4: 7.49357  Sterimol/L: 19.793 
 
 Surface and Volume Properties
  Accessible surface: 730.199  Positive charged surface: 474.676  Negative charged surface: 255.522  Volume: 404.25
  Hydrophobic surface: 273.714  Hydrophilic surface: 456.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02457555
NCID-ZINC05386047