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PUBCHEM-ZINC05415738

 MMsINC code: MMs03261885
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S(=O)(=O)(N\N=C\C(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O2S/c1-13-8-10-16(11-9-13)21(19,20)18-17-12-14(2)15-6-4-3-5-7-15/h3-12,14,18H,1-2H3/b17-12+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.7807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -4.2498  SlogP: 3.06282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972732  Sterimol/B1: 2.46013  Sterimol/B2: 3.82399  Sterimol/B3: 4.15967
  Sterimol/B4: 7.25726  Sterimol/L: 16.8315 
 
 Surface and Volume Properties
  Accessible surface: 567.844  Positive charged surface: 314.17  Negative charged surface: 253.674  Volume: 288.75
  Hydrophobic surface: 450.022  Hydrophilic surface: 117.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.