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PUBCHEM-ZINC01051500

 MMsINC code: MMs02761334
Type: Neutral
Formula: C15H12ClN3O2S
SMILES:   Clc1ccc(cc1)-c1cn(S(=O)(=O)c2ccccc2)nc1N
InChI:   InChI=1/C15H12ClN3O2S/c16-12-8-6-11(7-9-12)14-10-19(18-15(14)17)22(20,21)13-4-2-1-3-5-13/h1-10H,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.799 g/mol  logS: -4.95469  SlogP: 3.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864945  Sterimol/B1: 2.29883  Sterimol/B2: 3.39871  Sterimol/B3: 5.72312
  Sterimol/B4: 5.95195  Sterimol/L: 15.7566 
 
 Surface and Volume Properties
  Accessible surface: 544.611  Positive charged surface: 239.602  Negative charged surface: 305.009  Volume: 281.875
  Hydrophobic surface: 394.122  Hydrophilic surface: 150.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.