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NANOSIN-ZINC00638534

 MMsINC code: MMs02192906
Type: Neutral
Formula: C18H16N2O4S2
SMILES:   S(=O)(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C18H16N2O4S2/c21-25(22,17-7-3-1-4-8-17)19-15-11-13-16(14-12-15)20-26(23,24)18-9-5-2-6-10-18/h1-14,19-20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -4.70856  SlogP: 3.2882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917018  Sterimol/B1: 3.42307  Sterimol/B2: 3.43964  Sterimol/B3: 4.34293
  Sterimol/B4: 6.57762  Sterimol/L: 16.149 
 
 Surface and Volume Properties
  Accessible surface: 586.508  Positive charged surface: 294.279  Negative charged surface: 292.229  Volume: 331
  Hydrophobic surface: 425.036  Hydrophilic surface: 161.472
 
 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.