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ASINEX-ZINC00830039

 MMsINC code: MMs00185063
Type: Neutral
Formula: C21H25NO2S
SMILES:   S(=O)(=O)(N1c2c(cc(C)c(c2)C)C(=CC1(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H25NO2S/c1-14-7-9-18(10-8-14)25(23,24)22-20-12-16(3)15(2)11-19(20)17(4)13-21(22,5)6/h7-13H,1-6H3

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Potential Energy
Epot(MMFF94)=124.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.502 g/mol  logS: -6.1571  SlogP: 5.00266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967725  Sterimol/B1: 2.4786  Sterimol/B2: 4.1748  Sterimol/B3: 5.43674
  Sterimol/B4: 7.05651  Sterimol/L: 14.6625 
 
 Surface and Volume Properties
  Accessible surface: 581.791  Positive charged surface: 330.372  Negative charged surface: 251.419  Volume: 349.625
  Hydrophobic surface: 499.2  Hydrophilic surface: 82.591
 
 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.