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COMGENEX-ZINC04157847

 MMsINC code: MMs01129808
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1cccc1C(=O)N1CC2=C(N=C(NC2=O)Cc2ccc(cc2)C)CC1
InChI:   InChI=1/C20H19N3O2S/c1-13-4-6-14(7-5-13)11-18-21-16-8-9-23(12-15(16)19(24)22-18)20(25)17-3-2-10-26-17/h2-7,10H,8-9,11-12H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=84.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -4.95019  SlogP: 2.92749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688452  Sterimol/B1: 2.57705  Sterimol/B2: 3.53332  Sterimol/B3: 4.34599
  Sterimol/B4: 7.0409  Sterimol/L: 18.0169 
 
 Surface and Volume Properties
  Accessible surface: 614.278  Positive charged surface: 374.605  Negative charged surface: 239.674  Volume: 340.375
  Hydrophobic surface: 505.235  Hydrophilic surface: 109.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.