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NCID-ZINC04991559

 MMsINC code: MMs02425302
Type: Neutral
Formula: C36H26N4O2S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)-c2sc3c
c(ccc3n2)C)cc1)C
InChI:   InChI=1/C36H26N4O2S2/c1-21-3-17-29-31(19-21)43-35(39-29)25-9-13-27(14-10-25)37-33(41)23-5-7-24(8-6-23)34(42)38-28-15-11-26(12-16-28)36-40-30-18-4-22(2)20-32(30)44-36/h3-20H,1-2H3,(H,37,41)(H,38,42)

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Potential Energy
Epot(MMFF94)=170.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.762 g/mol  logS: -13.0142  SlogP: 9.36144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245392  Sterimol/B1: 2.50624  Sterimol/B2: 3.16692  Sterimol/B3: 3.6923
  Sterimol/B4: 4.9966  Sterimol/L: 34.9392 
 
 Surface and Volume Properties
  Accessible surface: 994.35  Positive charged surface: 517.283  Negative charged surface: 477.067  Volume: 567.625
  Hydrophobic surface: 869.623  Hydrophilic surface: 124.727
 
 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: 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.