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PUBCHEM-ZINC05477247

 MMsINC code: MMs03280713
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(N\N=C(\C)/c1ccc(cc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C17H20N2O2S/c1-4-15-7-9-16(10-8-15)14(3)18-19-22(20,21)17-11-5-13(2)6-12-17/h5-12,19H,4H2,1-3H3/b18-14+

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Potential Energy
Epot(MMFF94)=95.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -5.28186  SlogP: 3.25989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774133  Sterimol/B1: 3.70377  Sterimol/B2: 3.88298  Sterimol/B3: 4.23979
  Sterimol/B4: 6.97161  Sterimol/L: 15.8393 
 
 Surface and Volume Properties
  Accessible surface: 578.871  Positive charged surface: 323.007  Negative charged surface: 255.864  Volume: 308.25
  Hydrophobic surface: 468.075  Hydrophilic surface: 110.796
 
 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.