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ENAMINE-ZINC03392731

 MMsINC code: MMs01414707
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)CC)c1cc(ccc1C)C
InChI:   InChI=1/C17H20N2O2S/c1-4-15-7-9-16(10-8-15)12-18-19-22(20,21)17-11-13(2)5-6-14(17)3/h5-12,19H,4H2,1-3H3/b18-12+

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Potential Energy
Epot(MMFF94)=110.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -5.13617  SlogP: 3.17821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713451  Sterimol/B1: 2.62347  Sterimol/B2: 2.89658  Sterimol/B3: 4.7282
  Sterimol/B4: 6.69324  Sterimol/L: 16.6926 
 
 Surface and Volume Properties
  Accessible surface: 558.554  Positive charged surface: 322.01  Negative charged surface: 236.543  Volume: 306.75
  Hydrophobic surface: 431.517  Hydrophilic surface: 127.037
 
 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.