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ASINEX-ZINC00176902

 MMsINC code: MMs00085232
Type: Neutral
Formula: C11H8ClNO2S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(O)cc1
InChI:   InChI=1/C11H8ClNO2S/c12-7-3-4-9(14)8(6-7)13-11(15)10-2-1-5-16-10/h1-6,14H,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.709 g/mol  logS: -3.53388  SlogP: 3.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185939  Sterimol/B1: 2.2741  Sterimol/B2: 3.0423  Sterimol/B3: 4.6643
  Sterimol/B4: 4.66718  Sterimol/L: 13.6043 
 
 Surface and Volume Properties
  Accessible surface: 438.191  Positive charged surface: 179.638  Negative charged surface: 258.553  Volume: 211.125
  Hydrophobic surface: 355.908  Hydrophilic surface: 82.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.