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ASINEX-ZINC00060650

 MMsINC code: MMs00066927
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1ccnc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C
InChI:   InChI=1/C15H15N3O2S/c1-10-2-4-12(5-3-10)18-9-11(8-13(18)19)14(20)17-15-16-6-7-21-15/h2-7,11H,8-9H2,1H3,(H,16,17,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.20994  SlogP: 2.44312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088363  Sterimol/B1: 3.6637  Sterimol/B2: 3.72434  Sterimol/B3: 3.78266
  Sterimol/B4: 6.47256  Sterimol/L: 16.5678 
 
 Surface and Volume Properties
  Accessible surface: 531.37  Positive charged surface: 315.305  Negative charged surface: 216.065  Volume: 275
  Hydrophobic surface: 432.464  Hydrophilic surface: 98.906
 
 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.