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IFLAB-ZINC00531074

 MMsINC code: MMs01979078
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1\C(=C\c2ccccc2OC(C)C)\C(=O)N=C1N1CCCC1
InChI:   InChI=1/C17H20N2O2S/c1-12(2)21-14-8-4-3-7-13(14)11-15-16(20)18-17(22-15)19-9-5-6-10-19/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/b15-11+

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Potential Energy
Epot(MMFF94)=76.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.33662  SlogP: 3.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046423  Sterimol/B1: 1.969  Sterimol/B2: 3.51049  Sterimol/B3: 4.98218
  Sterimol/B4: 7.01077  Sterimol/L: 16.3603 
 
 Surface and Volume Properties
  Accessible surface: 577.439  Positive charged surface: 386.673  Negative charged surface: 190.766  Volume: 307.5
  Hydrophobic surface: 434.177  Hydrophilic surface: 143.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.