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ASINEX-ZINC00833662

 MMsINC code: MMs00186160
Type: Neutral
Formula: C18H14ClN3O3S2
SMILES:   Clc1ccccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C18H14ClN3O3S2/c19-16-4-2-1-3-13(16)5-10-17(23)21-14-6-8-15(9-7-14)27(24,25)22-18-20-11-12-26-18/h1-12H,(H,20,22)(H,21,23)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.913 g/mol  logS: -5.72819  SlogP: 4.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231114  Sterimol/B1: 3.32458  Sterimol/B2: 3.3376  Sterimol/B3: 3.77539
  Sterimol/B4: 6.84555  Sterimol/L: 19.4855 
 
 Surface and Volume Properties
  Accessible surface: 638.298  Positive charged surface: 294.104  Negative charged surface: 344.195  Volume: 346.625
  Hydrophobic surface: 480.199  Hydrophilic surface: 158.099
 
 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.