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MAYBRIDGE-ZINC00122637

 MMsINC code: MMs02135555
Type: Neutral
Formula: C11H9ClN2OS
SMILES:   Clc1ccc(Nc2scc(n2)C(=O)C)cc1
InChI:   InChI=1/C11H9ClN2OS/c1-7(15)10-6-16-11(14-10)13-9-4-2-8(12)3-5-9/h2-6H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.725 g/mol  logS: -3.67605  SlogP: 3.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256507  Sterimol/B1: 2.4899  Sterimol/B2: 2.98181  Sterimol/B3: 3.13314
  Sterimol/B4: 5.00262  Sterimol/L: 15.3893 
 
 Surface and Volume Properties
  Accessible surface: 446.573  Positive charged surface: 204.501  Negative charged surface: 242.072  Volume: 217
  Hydrophobic surface: 363.681  Hydrophilic surface: 82.892
 
 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.