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ASINEX-ZINC00380686

 MMsINC code: MMs00127383
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C(C)C)cc1
InChI:   InChI=1/C14H15N3O2S/c1-9(2)12(18)16-11-5-3-10(4-6-11)13(19)17-14-15-7-8-20-14/h3-9H,1-2H3,(H,16,18)(H,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.43923  SlogP: 2.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238515  Sterimol/B1: 2.33766  Sterimol/B2: 2.54012  Sterimol/B3: 4.08549
  Sterimol/B4: 5.88551  Sterimol/L: 17.973 
 
 Surface and Volume Properties
  Accessible surface: 530.575  Positive charged surface: 314.35  Negative charged surface: 216.225  Volume: 266.25
  Hydrophobic surface: 385.398  Hydrophilic surface: 145.177
 
 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.