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CHEMDIV-ZINC06803404

 MMsINC code: MMs01030559
Type: Neutral
Formula: C23H22N2O2S
SMILES:   s1cccc1CCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2
InChI:   InChI=1/C23H22N2O2S/c26-23(27)22-20(15-24-13-12-18-9-6-14-28-18)19-10-4-5-11-21(19)25(22)16-17-7-2-1-3-8-17/h1-11,14,24H,12-13,15-16H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=68.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -4.83555  SlogP: 5.31437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470693  Sterimol/B1: 2.23117  Sterimol/B2: 3.37221  Sterimol/B3: 5.07628
  Sterimol/B4: 8.04816  Sterimol/L: 18.917 
 
 Surface and Volume Properties
  Accessible surface: 665.156  Positive charged surface: 370.887  Negative charged surface: 289.756  Volume: 378.25
  Hydrophobic surface: 568.929  Hydrophilic surface: 96.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.