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ASINEX-ZINC00806849

 MMsINC code: MMs00173102
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1c2c(nc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C19H17N3O2S/c1-12-6-8-14(9-7-12)22-11-13(10-17(22)23)18(24)21-19-20-15-4-2-3-5-16(15)25-19/h2-9,13H,10-11H2,1H3,(H,20,21,24)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.02542  SlogP: 3.59632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156287  Sterimol/B1: 2.61194  Sterimol/B2: 3.21822  Sterimol/B3: 3.41595
  Sterimol/B4: 5.57879  Sterimol/L: 20.4694 
 
 Surface and Volume Properties
  Accessible surface: 607.965  Positive charged surface: 346.616  Negative charged surface: 261.349  Volume: 324
  Hydrophobic surface: 496.656  Hydrophilic surface: 111.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.