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PUBCHEM-ZINC06451508

 MMsINC code: MMs03740463
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1ccc(cc1)C=1N(CC)/C(/SC=1)=N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C18H16ClN3OS/c1-2-22-17(14-5-7-15(19)8-6-14)12-24-18(22)21-20-11-13-3-9-16(23)10-4-13/h3-12,23H,2H2,1H3/b20-11+,21-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -5.16557  SlogP: 4.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464069  Sterimol/B1: 2.05798  Sterimol/B2: 4.72137  Sterimol/B3: 5.34398
  Sterimol/B4: 6.18362  Sterimol/L: 16.5214 
 
 Surface and Volume Properties
  Accessible surface: 583.742  Positive charged surface: 286.275  Negative charged surface: 297.467  Volume: 327.125
  Hydrophobic surface: 417.167  Hydrophilic surface: 166.575
 
 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.