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PUBCHEM-ZINC00063975

 MMsINC code: MMs02631121
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C16H18N2O2S/c19-13-8-4-3-7-12(13)11-14-15(20)17-16(21-14)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10H2/b14-11-

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Potential Energy
Epot(MMFF94)=80.6439 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: 0.0502863  Sterimol/B1: 2.46058  Sterimol/B2: 2.976  Sterimol/B3: 4.16127
  Sterimol/B4: 7.42987  Sterimol/L: 15.2683 
 
 Surface and Volume Properties
  Accessible surface: 525.902  Positive charged surface: 342.824  Negative charged surface: 183.078  Volume: 285.375
  Hydrophobic surface: 387.582  Hydrophilic surface: 138.32
 
 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.