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ENAMINE-ZINC03426562

MMsINC code: MMs01434849

Type: Neutral
Formula: C15H17NOS
SMILES:   s1c(CC)c(cc1C(=O)NCc1ccccc1)C
InChI:   InChI=1/C15H17NOS/c1-3-13-11(2)9-14(18-13)15(17)16-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.373 g/mol  logS: -3.78121  SlogP: 3.81529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601507  Sterimol/B1: 2.26813  Sterimol/B2: 3.09369  Sterimol/B3: 4.32866
  Sterimol/B4: 6.7887  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 515.359  Positive charged surface: 300.309  Negative charged surface: 215.05  Volume: 261.75
  Hydrophobic surface: 442.661  Hydrophilic surface: 72.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.