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CHEMDIV-ZINC06800155

MMsINC code: MMs01028650

Type: Neutral
Formula: C20H22N2O2S
SMILES:   S1N(CCCC(=O)NCCCc2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C20H22N2O2S/c23-19(21-14-6-10-16-8-2-1-3-9-16)13-7-15-22-20(24)17-11-4-5-12-18(17)25-22/h1-5,8-9,11-12H,6-7,10,13-15H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.99458  SlogP: 3.67867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280377  Sterimol/B1: 3.29317  Sterimol/B2: 3.96436  Sterimol/B3: 3.97918
  Sterimol/B4: 3.99828  Sterimol/L: 22.8428 
 
 Surface and Volume Properties
  Accessible surface: 666.92  Positive charged surface: 401.476  Negative charged surface: 265.444  Volume: 348.375
  Hydrophobic surface: 582.738  Hydrophilic surface: 84.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.