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KEYORGANICS-ZINC01402052

 MMsINC code: MMs02107150
Type: Neutral
Formula: C24H20N2O4S2
SMILES:   S(=O)(=O)(c1ccc(cc1)C)c1nc(nc(S(=O)(=O)c2ccc(cc2)C)c1)-c1ccc
cc1
InChI:   InChI=1/C24H20N2O4S2/c1-17-8-12-20(13-9-17)31(27,28)22-16-23(26-24(25-22)19-6-4-3-5-7-19)32(29,30)21-14-10-18(2)11-15-21/h3-16H,1-2H3

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Potential Energy
Epot(MMFF94)=120.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.566 g/mol  logS: -8.47286  SlogP: 4.42604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835974  Sterimol/B1: 3.11194  Sterimol/B2: 3.71032  Sterimol/B3: 5.86816
  Sterimol/B4: 10.5043  Sterimol/L: 18.605 
 
 Surface and Volume Properties
  Accessible surface: 735.257  Positive charged surface: 344.86  Negative charged surface: 384.376  Volume: 413.375
  Hydrophobic surface: 597.763  Hydrophilic surface: 137.494
 
 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.