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NCID-ZINC01697546

 MMsINC code: MMs02328082
Type: Neutral
Formula: C22H21NO2S
SMILES:   S(=O)(=O)(N(C)C)c1c2c(c3c(cc2)c(c2c(cccc2)c3C)C)ccc1
InChI:   InChI=1/C22H21NO2S/c1-14-16-8-5-6-9-17(16)15(2)22-18(14)12-13-19-20(22)10-7-11-21(19)26(24,25)23(3)4/h5-13H,1-4H3

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Potential Energy
Epot(MMFF94)=146.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -7.87992  SlogP: 5.01334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455177  Sterimol/B1: 1.969  Sterimol/B2: 3.50721  Sterimol/B3: 4.07539
  Sterimol/B4: 8.7836  Sterimol/L: 16.0701 
 
 Surface and Volume Properties
  Accessible surface: 565.415  Positive charged surface: 323.926  Negative charged surface: 212.944  Volume: 346.125
  Hydrophobic surface: 510.917  Hydrophilic surface: 54.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.