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COMGENEX-ZINC06774834

 MMsINC code: MMs01206939
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1cc2nc(nc(N3CCN(CC3)C(=O)c3sccc3)c2cc1)CC
InChI:   InChI=1/C19H19ClN4OS/c1-2-17-21-15-12-13(20)5-6-14(15)18(22-17)23-7-9-24(10-8-23)19(25)16-4-3-11-26-16/h3-6,11-12H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -5.09143  SlogP: 3.86947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112986  Sterimol/B1: 2.54942  Sterimol/B2: 3.8126  Sterimol/B3: 4.9441
  Sterimol/B4: 9.51574  Sterimol/L: 17.0979 
 
 Surface and Volume Properties
  Accessible surface: 627.653  Positive charged surface: 349.611  Negative charged surface: 274.355  Volume: 348
  Hydrophobic surface: 538.536  Hydrophilic surface: 89.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.