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ASINEX-ZINC00871283

 MMsINC code: MMs00201882
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C#N)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O2S/c1-5-22(6-2)19(24)16-13(4)15(11-20)18(25-16)21-17(23)14-9-7-12(3)8-10-14/h7-10H,5-6H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.15268  SlogP: 3.97092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227278  Sterimol/B1: 2.18991  Sterimol/B2: 3.27949  Sterimol/B3: 4.24558
  Sterimol/B4: 7.80164  Sterimol/L: 18.45 
 
 Surface and Volume Properties
  Accessible surface: 616.81  Positive charged surface: 373.557  Negative charged surface: 243.254  Volume: 340.625
  Hydrophobic surface: 461.209  Hydrophilic surface: 155.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.