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CHEMBRIDGE-ZINC02870812

 MMsINC code: MMs00730177
Type: Neutral
Formula: C20H22NO2S+
SMILES:   s1c2c([n+](CC(OC(C)C)=O)c1CCc1ccccc1)cccc2
InChI:   InChI=1/C20H22NO2S/c1-15(2)23-20(22)14-21-17-10-6-7-11-18(17)24-19(21)13-12-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=70.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.69842  SlogP: 4.19194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680886  Sterimol/B1: 2.17898  Sterimol/B2: 3.09506  Sterimol/B3: 3.42301
  Sterimol/B4: 9.70535  Sterimol/L: 16.1419 
 
 Surface and Volume Properties
  Accessible surface: 591.995  Positive charged surface: 341.108  Negative charged surface: 250.887  Volume: 339.375
  Hydrophobic surface: 520.4  Hydrophilic surface: 71.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.