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ASINEX-ZINC06681767

 MMsINC code: MMs00445245
Type: Neutral
Formula: C17H14ClN3O3S2
SMILES:   Clc1ccc(nc1)NS(=O)(=O)c1cc(sc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C17H14ClN3O3S2/c1-11-4-2-3-5-14(11)20-17(22)15-8-13(10-25-15)26(23,24)21-16-7-6-12(18)9-19-16/h2-10H,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.902 g/mol  logS: -4.77126  SlogP: 4.15802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577075  Sterimol/B1: 3.30048  Sterimol/B2: 3.6744  Sterimol/B3: 4.13209
  Sterimol/B4: 7.858  Sterimol/L: 17.4612 
 
 Surface and Volume Properties
  Accessible surface: 617.381  Positive charged surface: 271.294  Negative charged surface: 346.087  Volume: 337
  Hydrophobic surface: 491.953  Hydrophilic surface: 125.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.