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


NIH-ZINC04103129

 MMsINC code: MMs02531832
Type: Neutral
Formula: C20H23N5O5S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCCC
InChI:   InChI=1/C20H23N5O5S/c1-4-5-8-25-16-17(23(2)20(28)24(3)18(16)27)22-19(25)31-10-15(26)21-12-6-7-13-14(9-12)30-11-29-13/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,21,26)

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)=34.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.5 g/mol  logS: -5.3072  SlogP: 3.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205567  Sterimol/B1: 2.35518  Sterimol/B2: 2.50011  Sterimol/B3: 4.09573
  Sterimol/B4: 11.4407  Sterimol/L: 20.8583 
 
 Surface and Volume Properties
  Accessible surface: 728.224  Positive charged surface: 530.328  Negative charged surface: 197.896  Volume: 395.125
  Hydrophobic surface: 494.883  Hydrophilic surface: 233.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.