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CHEMBRIDGE-ZINC01176359

 MMsINC code: MMs00680578
Type: Neutral
Formula: C18H14ClN3O2S
SMILES:   Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C18H14ClN3O2S/c19-14-6-4-12(5-7-14)10-16(23)21-15-3-1-2-13(11-15)17(24)22-18-20-8-9-25-18/h1-9,11H,10H2,(H,21,23)(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.848 g/mol  logS: -5.59199  SlogP: 4.22997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422941  Sterimol/B1: 2.42215  Sterimol/B2: 3.43865  Sterimol/B3: 3.95637
  Sterimol/B4: 9.85403  Sterimol/L: 17.2477 
 
 Surface and Volume Properties
  Accessible surface: 618.702  Positive charged surface: 316.851  Negative charged surface: 301.851  Volume: 325.25
  Hydrophobic surface: 510.572  Hydrophilic surface: 108.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.