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PUBCHEM-ZINC05297150

 MMsINC code: MMs03235002
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(N\N=C(/CCCC)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H20N2O2S/c1-2-3-14-17(15-10-6-4-7-11-15)18-19-22(20,21)16-12-8-5-9-13-16/h4-13,19H,2-3,14H2,1H3/b18-17-

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Potential Energy
Epot(MMFF94)=95.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -5.05101  SlogP: 3.5594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113129  Sterimol/B1: 2.37449  Sterimol/B2: 3.9985  Sterimol/B3: 4.30098
  Sterimol/B4: 9.23431  Sterimol/L: 14.3594 
 
 Surface and Volume Properties
  Accessible surface: 581.236  Positive charged surface: 329.343  Negative charged surface: 251.893  Volume: 305.5
  Hydrophobic surface: 485.645  Hydrophilic surface: 95.591
 
 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.