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ASINEX-ZINC00313952

 MMsINC code: MMs00116685
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CC)cc1)C
InChI:   InChI=1/C17H16N2OS/c1-3-16(20)18-13-7-5-12(6-8-13)17-19-14-9-4-11(2)10-15(14)21-17/h4-10H,3H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.64079  SlogP: 4.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944494  Sterimol/B1: 2.54663  Sterimol/B2: 2.64997  Sterimol/B3: 3.16445
  Sterimol/B4: 5.36349  Sterimol/L: 19.4472 
 
 Surface and Volume Properties
  Accessible surface: 557.703  Positive charged surface: 330.818  Negative charged surface: 226.885  Volume: 287.75
  Hydrophobic surface: 468.323  Hydrophilic surface: 89.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.