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IBS-ZINC02277419

MMsINC code: MMs01822147

Type: Neutral
Formula: C24H17N3O2S
SMILES:   S\1C=2N(C(=C(NN=2)c2ccccc2)c2ccccc2)C(=O)/C/1=C\c1ccc(O)cc1
InChI:   InChI=1/C24H17N3O2S/c28-19-13-11-16(12-14-19)15-20-23(29)27-22(18-9-5-2-6-10-18)21(25-26-24(27)30-20)17-7-3-1-4-8-17/h1-15,25,28H/b20-15-

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Potential Energy
Epot(MMFF94)=154.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -6.73634  SlogP: 4.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340816  Sterimol/B1: 2.90979  Sterimol/B2: 3.6614  Sterimol/B3: 4.04887
  Sterimol/B4: 6.94881  Sterimol/L: 19.3053 
 
 Surface and Volume Properties
  Accessible surface: 637.468  Positive charged surface: 356.188  Negative charged surface: 281.28  Volume: 378.125
  Hydrophobic surface: 480.47  Hydrophilic surface: 156.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0

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Ions/Tautomers related molecules: no related molecules available.