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ENAMINE-ZINC06651391

 MMsINC code: MMs01692197
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1cccc1CN(C(=O)c1nc2c(nc1)cccc2)Cc1occc1
InChI:   InChI=1/C19H15N3O2S/c23-19(18-11-20-16-7-1-2-8-17(16)21-18)22(12-14-5-3-9-24-14)13-15-6-4-10-25-15/h1-11H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -3.97118  SlogP: 4.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146169  Sterimol/B1: 3.03391  Sterimol/B2: 3.28952  Sterimol/B3: 5.04486
  Sterimol/B4: 8.12086  Sterimol/L: 14.8695 
 
 Surface and Volume Properties
  Accessible surface: 568.838  Positive charged surface: 307.442  Negative charged surface: 261.396  Volume: 320.625
  Hydrophobic surface: 497.913  Hydrophilic surface: 70.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.