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ASINEX-ZINC00206357

 MMsINC code: MMs00092188
Type: Neutral
Formula: C16H17N3O2S
SMILES:   S(CC)C1=NC(=C(C#N)C(=O)N1CC)c1ccc(OC)cc1
InChI:   InChI=1/C16H17N3O2S/c1-4-19-15(20)13(10-17)14(18-16(19)22-5-2)11-6-8-12(21-3)9-7-11/h6-9H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.76691  SlogP: 2.90108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503338  Sterimol/B1: 2.54426  Sterimol/B2: 3.5114  Sterimol/B3: 4.76542
  Sterimol/B4: 7.80179  Sterimol/L: 16.1154 
 
 Surface and Volume Properties
  Accessible surface: 558.193  Positive charged surface: 364.706  Negative charged surface: 193.487  Volume: 298.5
  Hydrophobic surface: 380.944  Hydrophilic surface: 177.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.