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ASINEX-ZINC00834412

 MMsINC code: MMs00186290
Type: Neutral
Formula: C20H18N2O4S2
SMILES:   S(=O)(=O)(N=C1C=CC(=NS(=O)(=O)c2ccccc2C)C=C1)c1ccccc1C
InChI:   InChI=1/C20H18N2O4S2/c1-15-7-3-5-9-19(15)27(23,24)21-17-11-13-18(14-12-17)22-28(25,26)20-10-6-4-8-16(20)2/h3-14H,1-2H3/b21-17-,22-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -6.0181  SlogP: 3.38904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433264  Sterimol/B1: 2.20222  Sterimol/B2: 3.73142  Sterimol/B3: 3.83279
  Sterimol/B4: 6.28423  Sterimol/L: 20.9577 
 
 Surface and Volume Properties
  Accessible surface: 645.306  Positive charged surface: 296.015  Negative charged surface: 349.291  Volume: 360
  Hydrophobic surface: 531.981  Hydrophilic surface: 113.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.