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CHEMBRIDGE-ZINC01066094

 MMsINC code: MMs00657010
Type: Neutral
Formula: C12H10ClN3O3S
SMILES:   Clc1ccc(SCC(=O)NC2=CNC(=O)NC2=O)cc1
InChI:   InChI=1/C12H10ClN3O3S/c13-7-1-3-8(4-2-7)20-6-10(17)15-9-5-14-12(19)16-11(9)18/h1-5H,6H2,(H,15,17)(H2,14,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.749 g/mol  logS: -4.2012  SlogP: 1.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279441  Sterimol/B1: 2.15195  Sterimol/B2: 2.465  Sterimol/B3: 3.87914
  Sterimol/B4: 4.97258  Sterimol/L: 18.2041 
 
 Surface and Volume Properties
  Accessible surface: 513.816  Positive charged surface: 235.684  Negative charged surface: 278.132  Volume: 251.875
  Hydrophobic surface: 283.825  Hydrophilic surface: 229.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.