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ASINEX-ZINC00062271

 MMsINC code: MMs00067246
Type: Neutral
Formula: C14H9ClFNO2S
SMILES:   Clc1c2c(sc1C(=O)NCc1occc1)cc(F)cc2
InChI:   InChI=1/C14H9ClFNO2S/c15-12-10-4-3-8(16)6-11(10)20-13(12)14(18)17-7-9-2-1-5-19-9/h1-6H,7H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.748 g/mol  logS: -5.7331  SlogP: 4.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260623  Sterimol/B1: 2.99222  Sterimol/B2: 3.19487  Sterimol/B3: 3.50173
  Sterimol/B4: 6.27431  Sterimol/L: 15.7076 
 
 Surface and Volume Properties
  Accessible surface: 504.996  Positive charged surface: 202.018  Negative charged surface: 297.85  Volume: 253
  Hydrophobic surface: 447.478  Hydrophilic surface: 57.518
 
 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.