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CHEMDIV-ZINC01327413

 MMsINC code: MMs00865450
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)Cc3ccccc3)CC1)cccc2
InChI:   InChI=1/C19H20N2O2S2/c22-25(23,14-15-6-2-1-3-7-15)21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)24-19/h1-9,16H,10-14H2

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Potential Energy
Epot(MMFF94)=53.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -4.01572  SlogP: 4.2721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664689  Sterimol/B1: 3.30662  Sterimol/B2: 3.62351  Sterimol/B3: 3.626
  Sterimol/B4: 6.12219  Sterimol/L: 19.2729 
 
 Surface and Volume Properties
  Accessible surface: 610.784  Positive charged surface: 346.955  Negative charged surface: 263.828  Volume: 340.25
  Hydrophobic surface: 538.11  Hydrophilic surface: 72.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.