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ASINEX-ZINC00812375

MMsINC code: MMs00176010

Type: Neutral
Formula: C20H16N2O4S3
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C20H16N2O4S3/c23-28(24,22-19-8-3-6-15-5-1-2-7-18(15)19)17-12-10-16(11-13-17)21-29(25,26)20-9-4-14-27-20/h1-14,21-22H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.556 g/mol  logS: -6.55145  SlogP: 4.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151431  Sterimol/B1: 3.43706  Sterimol/B2: 3.68583  Sterimol/B3: 6.0803
  Sterimol/B4: 6.95085  Sterimol/L: 16.9732 
 
 Surface and Volume Properties
  Accessible surface: 637.357  Positive charged surface: 277.766  Negative charged surface: 349.828  Volume: 367.25
  Hydrophobic surface: 481.17  Hydrophilic surface: 156.187
 
 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.