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CHEMBRIDGE-ZINC00082820

 MMsINC code: MMs00586765
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C15H16N2O2S/c18-12-6-4-5-11(9-12)10-13-14(19)16-15(20-13)17-7-2-1-3-8-17/h4-6,9-10,18H,1-3,7-8H2/b13-10+

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Potential Energy
Epot(MMFF94)=49.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -3.47164  SlogP: 2.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449537  Sterimol/B1: 2.47708  Sterimol/B2: 2.55581  Sterimol/B3: 4.21199
  Sterimol/B4: 5.38393  Sterimol/L: 16.2918 
 
 Surface and Volume Properties
  Accessible surface: 512.996  Positive charged surface: 335.661  Negative charged surface: 177.334  Volume: 270.25
  Hydrophobic surface: 361.791  Hydrophilic surface: 151.205
 
 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.