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IFLAB-ZINC04194862

 MMsINC code: MMs02028005
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(=O)(=O)(\N=C(/N)\c1ccccc1)c1cc(ccc1C)C
InChI:   InChI=1/C15H16N2O2S/c1-11-8-9-12(2)14(10-11)20(18,19)17-15(16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,16,17)

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Potential Energy
Epot(MMFF94)=60.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.41311  SlogP: 2.39764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123866  Sterimol/B1: 2.46014  Sterimol/B2: 3.81777  Sterimol/B3: 4.81276
  Sterimol/B4: 6.3163  Sterimol/L: 15.5396 
 
 Surface and Volume Properties
  Accessible surface: 517.294  Positive charged surface: 271.896  Negative charged surface: 245.398  Volume: 268.75
  Hydrophobic surface: 420.458  Hydrophilic surface: 96.836
 
 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.