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CHEMBLOCK-ZINC00081197

 MMsINC code: MMs00494715
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N=C1N1CCCC1
InChI:   InChI=1/C15H16N2O2S/c1-19-12-7-3-2-6-11(12)10-13-14(18)16-15(20-13)17-8-4-5-9-17/h2-3,6-7,10H,4-5,8-9H2,1H3/b13-10+

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Potential Energy
Epot(MMFF94)=65.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -3.6822  SlogP: 2.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341125  Sterimol/B1: 2.56969  Sterimol/B2: 2.59964  Sterimol/B3: 3.8458
  Sterimol/B4: 7.12355  Sterimol/L: 15.6665 
 
 Surface and Volume Properties
  Accessible surface: 523.038  Positive charged surface: 367.732  Negative charged surface: 155.306  Volume: 272.125
  Hydrophobic surface: 419.758  Hydrophilic surface: 103.28
 
 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.