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PHARMEK-ZINC01897247

 MMsINC code: MMs02624030
Type: Neutral
Formula: C31H26N4O4S2
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCc2ccccc2)c1NS(=O)(=O)c1ccccc1)cccc
3)c1ccc(cc1)C
InChI:   InChI=1/C31H26N4O4S2/c1-22-16-18-24(19-17-22)40(36,37)29-28-30(33-27-15-9-8-14-26(27)32-28)35(21-20-23-10-4-2-5-11-23)31(29)34-41(38,39)25-12-6-3-7-13-25/h2-19,34H,20-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.705 g/mol  logS: -8.78735  SlogP: 6.03559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338659  Sterimol/B1: 2.34178  Sterimol/B2: 5.18832  Sterimol/B3: 9.49906
  Sterimol/B4: 10.3356  Sterimol/L: 18.2478 
 
 Surface and Volume Properties
  Accessible surface: 827.913  Positive charged surface: 442.46  Negative charged surface: 385.453  Volume: 521.625
  Hydrophobic surface: 725.023  Hydrophilic surface: 102.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.