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ASINEX-ZINC00380009

MMsINC code: MMs00127117

Type: Neutral
Formula: C17H19NOS
SMILES:   S(C(C(=O)NC(C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C17H19NOS/c1-13(15-9-5-3-6-10-15)18-17(19)14(2)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,18,19)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.411 g/mol  logS: -5.00117  SlogP: 4.1401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991369  Sterimol/B1: 2.59848  Sterimol/B2: 3.11496  Sterimol/B3: 4.68154
  Sterimol/B4: 7.42663  Sterimol/L: 15.8472 
 
 Surface and Volume Properties
  Accessible surface: 531.259  Positive charged surface: 294.389  Negative charged surface: 236.87  Volume: 291
  Hydrophobic surface: 442.042  Hydrophilic surface: 89.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.