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IBS-ZINC00541434

 MMsINC code: MMs01751005
Type: Neutral
Formula: C19H18N2O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N=C1N1CCCC1
InChI:   InChI=1/C19H18N2O2S/c1-13-4-6-14(7-5-13)16-9-8-15(23-16)12-17-18(22)20-19(24-17)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3/b17-12+

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Potential Energy
Epot(MMFF94)=61.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -6.25249  SlogP: 4.32112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998455  Sterimol/B1: 2.30459  Sterimol/B2: 2.88363  Sterimol/B3: 2.88515
  Sterimol/B4: 9.03438  Sterimol/L: 18.3323 
 
 Surface and Volume Properties
  Accessible surface: 597.266  Positive charged surface: 375.33  Negative charged surface: 221.936  Volume: 324
  Hydrophobic surface: 502.977  Hydrophilic surface: 94.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.