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CHEMDIV-ZINC05036172

 MMsINC code: MMs00982066
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1ccc(cc1)CNC(=O)CN1Sc2nc(cc(c2C1=O)C)C
InChI:   InChI=1/C17H16ClN3O2S/c1-10-7-11(2)20-16-15(10)17(23)21(24-16)9-14(22)19-8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -5.22237  SlogP: 3.39754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278873  Sterimol/B1: 1.97707  Sterimol/B2: 2.99932  Sterimol/B3: 3.52652
  Sterimol/B4: 6.65009  Sterimol/L: 20.2959 
 
 Surface and Volume Properties
  Accessible surface: 616.536  Positive charged surface: 326.055  Negative charged surface: 290.481  Volume: 318.375
  Hydrophobic surface: 514.452  Hydrophilic surface: 102.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.