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PUBCHEM-ZINC06204226

 MMsINC code: MMs03611834
Type: Neutral
Formula: C24H17N3O2S
SMILES:   s1c2c(nc1NNC(=C1C(=O)c3c(cccc3)C1=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H17N3O2S/c1-14-10-12-15(13-11-14)21(20-22(28)16-6-2-3-7-17(16)23(20)29)26-27-24-25-18-8-4-5-9-19(18)30-24/h2-13,26H,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=115.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -7.35969  SlogP: 5.01172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0227084  Sterimol/B1: 1.969  Sterimol/B2: 3.21234  Sterimol/B3: 3.32379
  Sterimol/B4: 12.2209  Sterimol/L: 18.7047 
 
 Surface and Volume Properties
  Accessible surface: 673.527  Positive charged surface: 364.485  Negative charged surface: 309.042  Volume: 380.875
  Hydrophobic surface: 566.495  Hydrophilic surface: 107.032
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.