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IFLAB-ZINC02702173

 MMsINC code: MMs01996324
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S\1\C(=C\c2ccc(O)cc2)\C(=O)N(CC)/C/1=N\CC
InChI:   InChI=1/C14H16N2O2S/c1-3-15-14-16(4-2)13(18)12(19-14)9-10-5-7-11(17)8-6-10/h5-9,17H,3-4H2,1-2H3/b12-9-,15-14+

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Potential Energy
Epot(MMFF94)=102.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.37191  SlogP: 2.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382153  Sterimol/B1: 2.20539  Sterimol/B2: 2.59054  Sterimol/B3: 3.62292
  Sterimol/B4: 6.84445  Sterimol/L: 15.4656 
 
 Surface and Volume Properties
  Accessible surface: 504.234  Positive charged surface: 298.922  Negative charged surface: 205.313  Volume: 260.125
  Hydrophobic surface: 329.697  Hydrophilic surface: 174.537
 
 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.