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CHEMDIV-ZINC05070105

 MMsINC code: MMs00987459
Type: Neutral
Formula: C19H23NOS
SMILES:   s1cc(c2CCCCc12)C(=O)NC(Cc1ccccc1)CC
InChI:   InChI=1/C19H23NOS/c1-2-15(12-14-8-4-3-5-9-14)20-19(21)17-13-22-18-11-7-6-10-16(17)18/h3-5,8-9,13,15H,2,6-7,10-12H2,1H3,(H,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -4.63192  SlogP: 4.37791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138136  Sterimol/B1: 2.54157  Sterimol/B2: 3.85719  Sterimol/B3: 4.81218
  Sterimol/B4: 9.13707  Sterimol/L: 14.239 
 
 Surface and Volume Properties
  Accessible surface: 563.25  Positive charged surface: 356.555  Negative charged surface: 206.696  Volume: 319.5
  Hydrophobic surface: 532.646  Hydrophilic surface: 30.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.