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ASINEX-ZINC00179740

 MMsINC code: MMs00085906
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C15H17N3O2S/c1-15(2,3)13(20)17-11-6-4-10(5-7-11)12(19)18-14-16-8-9-21-14/h4-9H,1-3H3,(H,17,20)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.641  SlogP: 3.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272395  Sterimol/B1: 2.36262  Sterimol/B2: 2.54766  Sterimol/B3: 4.13162
  Sterimol/B4: 5.98124  Sterimol/L: 18.0258 
 
 Surface and Volume Properties
  Accessible surface: 548.549  Positive charged surface: 324.03  Negative charged surface: 224.519  Volume: 284.125
  Hydrophobic surface: 400.974  Hydrophilic surface: 147.575
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.