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CHEMBRIDGE-ZINC00441294

 MMsINC code: MMs00616128
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C16H18N2O2S/c19-13-7-5-6-12(10-13)11-14-15(20)17-16(21-14)18-8-3-1-2-4-9-18/h5-7,10-11,19H,1-4,8-9H2/b14-11-

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Potential Energy
Epot(MMFF94)=73.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.67341  SlogP: 3.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646895  Sterimol/B1: 2.76304  Sterimol/B2: 4.03435  Sterimol/B3: 4.4617
  Sterimol/B4: 5.58344  Sterimol/L: 15.0888 
 
 Surface and Volume Properties
  Accessible surface: 523.966  Positive charged surface: 341.24  Negative charged surface: 182.726  Volume: 284.25
  Hydrophobic surface: 380.209  Hydrophilic surface: 143.757
 
 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.