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


NCID-ZINC05395613

 MMsINC code: MMs02458920
Type: Neutral
Formula: C21H32N6O6S
SMILES:   S(CC(=O)NC1CC(N(O)C(C1)(C)C)(C)C)c1ncnc2n(cnc12)C1OC(CO)C(O)
C1O
InChI:   InChI=1/C21H32N6O6S/c1-20(2)5-11(6-21(3,4)27(20)32)25-13(29)8-34-18-14-17(22-9-23-18)26(10-24-14)19-16(31)15(30)12(7-28)33-19/h9-12,15-16,19,28,30-32H,5-8H2,1-4H3,(H,25,29)/t12-,15+,16-,19+/m0/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)=152.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.589 g/mol  logS: -3.86732  SlogP: 0.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387944  Sterimol/B1: 3.53719  Sterimol/B2: 3.76818  Sterimol/B3: 4.81369
  Sterimol/B4: 6.42177  Sterimol/L: 22.08 
 
 Surface and Volume Properties
  Accessible surface: 771.501  Positive charged surface: 560.49  Negative charged surface: 211.011  Volume: 443.625
  Hydrophobic surface: 385.453  Hydrophilic surface: 386.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.