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CHEMDIV-ZINC02961523

 MMsINC code: MMs00898773
Type: Neutral
Formula: C19H12ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1sc2ncccc2n1
InChI:   InChI=1/C19H12ClN3OS/c20-14-8-6-12(7-9-14)17(24)22-15-4-1-3-13(11-15)18-23-16-5-2-10-21-19(16)25-18/h1-11H,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.844 g/mol  logS: -6.96629  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117186  Sterimol/B1: 2.50721  Sterimol/B2: 2.54135  Sterimol/B3: 3.0827
  Sterimol/B4: 8.4544  Sterimol/L: 19.5683 
 
 Surface and Volume Properties
  Accessible surface: 599.138  Positive charged surface: 287.058  Negative charged surface: 312.08  Volume: 321.75
  Hydrophobic surface: 513.599  Hydrophilic surface: 85.539
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.