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CHEMDIV-ZINC03008776

 MMsINC code: MMs00901593
Type: Neutral
Formula: C16H12ClN3O3S2
SMILES:   Clc1cc(-n2nc3c(CS(=O)(=O)C3)c2NC(=O)c2sccc2)ccc1
InChI:   InChI=1/C16H12ClN3O3S2/c17-10-3-1-4-11(7-10)20-15(18-16(21)14-5-2-6-24-14)12-8-25(22,23)9-13(12)19-20/h1-7H,8-9H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.875 g/mol  logS: -4.72105  SlogP: 3.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780166  Sterimol/B1: 2.1305  Sterimol/B2: 4.00718  Sterimol/B3: 4.68987
  Sterimol/B4: 9.97114  Sterimol/L: 13.8898 
 
 Surface and Volume Properties
  Accessible surface: 578.07  Positive charged surface: 237.684  Negative charged surface: 340.386  Volume: 317.625
  Hydrophobic surface: 465.506  Hydrophilic surface: 112.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.