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NCID-ZINC00398797

 MMsINC code: MMs02215913
Type: Neutral
Formula: C14H12ClNO2S
SMILES:   Clc1cc(NC(Oc2ccc(SC)cc2)=O)ccc1
InChI:   InChI=1/C14H12ClNO2S/c1-19-13-7-5-12(6-8-13)18-14(17)16-11-4-2-3-10(15)9-11/h2-9H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.774 g/mol  logS: -5.15181  SlogP: 4.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699061  Sterimol/B1: 2.23125  Sterimol/B2: 3.26626  Sterimol/B3: 4.05888
  Sterimol/B4: 5.8742  Sterimol/L: 17.1946 
 
 Surface and Volume Properties
  Accessible surface: 517.317  Positive charged surface: 241.467  Negative charged surface: 275.85  Volume: 261.375
  Hydrophobic surface: 420.523  Hydrophilic surface: 96.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.