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COMGENEX-ZINC04382748

 MMsINC code: MMs01135999
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1ncc(n1Cc1cc(ccc1)C)CO
InChI:   InChI=1/C21H22N2O2S/c1-15-6-8-18(9-7-15)20(25)14-26-21-22-11-19(13-24)23(21)12-17-5-3-4-16(2)10-17/h3-11,24H,12-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=70.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.24518  SlogP: 4.54834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443798  Sterimol/B1: 2.4473  Sterimol/B2: 4.54663  Sterimol/B3: 5.7862
  Sterimol/B4: 6.52001  Sterimol/L: 18.0041 
 
 Surface and Volume Properties
  Accessible surface: 656.334  Positive charged surface: 411.18  Negative charged surface: 245.154  Volume: 362.25
  Hydrophobic surface: 519.352  Hydrophilic surface: 136.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.