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PUBCHEM-ZINC05330842

 MMsINC code: MMs03241400
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(=O)(=O)(Nc1cc(C)c(N)cc1C)c1ccc(cc1)C
InChI:   InChI=1/C15H18N2O2S/c1-10-4-6-13(7-5-10)20(18,19)17-15-9-11(2)14(16)8-12(15)3/h4-9,17H,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=58.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.56246  SlogP: 2.99486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266936  Sterimol/B1: 2.60215  Sterimol/B2: 2.70131  Sterimol/B3: 6.13998
  Sterimol/B4: 6.75184  Sterimol/L: 12.4905 
 
 Surface and Volume Properties
  Accessible surface: 506.529  Positive charged surface: 292.147  Negative charged surface: 214.382  Volume: 271.875
  Hydrophobic surface: 378.742  Hydrophilic surface: 127.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.