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MAYBRIDGE-ZINC00123490

 MMsINC code: MMs02135702
Type: Neutral
Formula: C14H9ClN2O2S
SMILES:   Clc1ccc(NC(=O)c2noc(c2)-c2sccc2)cc1
InChI:   InChI=1/C14H9ClN2O2S/c15-9-3-5-10(6-4-9)16-14(18)11-8-12(19-17-11)13-2-1-7-20-13/h1-8H,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.757 g/mol  logS: -4.90616  SlogP: 4.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824833  Sterimol/B1: 2.44555  Sterimol/B2: 2.81633  Sterimol/B3: 3.4956
  Sterimol/B4: 4.06237  Sterimol/L: 18.391 
 
 Surface and Volume Properties
  Accessible surface: 511.23  Positive charged surface: 205.318  Negative charged surface: 305.912  Volume: 258.625
  Hydrophobic surface: 437.236  Hydrophilic surface: 73.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.