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PUBCHEM-ZINC06275379

 MMsINC code: MMs03653440
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S(=O)(=O)(N\N=C(\C)/c1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O2S/c1-12-7-9-16(10-8-12)21(19,20)18-17-14(3)15-6-4-5-13(2)11-15/h4-11,18H,1-3H3/b17-14-

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Potential Energy
Epot(MMFF94)=102.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -4.76664  SlogP: 3.00594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104159  Sterimol/B1: 2.19064  Sterimol/B2: 4.24604  Sterimol/B3: 5.16859
  Sterimol/B4: 6.65665  Sterimol/L: 16.1914 
 
 Surface and Volume Properties
  Accessible surface: 549.379  Positive charged surface: 297.061  Negative charged surface: 252.317  Volume: 287.625
  Hydrophobic surface: 463.463  Hydrophilic surface: 85.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.