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PUBCHEM-ZINC00083874

 MMsINC code: MMs02632058
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C16H18N2O2S/c1-11-5-7-18(8-6-11)16-17-15(20)14(21-16)10-12-3-2-4-13(19)9-12/h2-4,9-11,19H,5-8H2,1H3/b14-10-

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Potential Energy
Epot(MMFF94)=65.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.98686  SlogP: 3.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396966  Sterimol/B1: 2.50737  Sterimol/B2: 3.05226  Sterimol/B3: 4.26873
  Sterimol/B4: 6.70356  Sterimol/L: 17.2264 
 
 Surface and Volume Properties
  Accessible surface: 542.605  Positive charged surface: 351.947  Negative charged surface: 190.658  Volume: 287.75
  Hydrophobic surface: 367.953  Hydrophilic surface: 174.652
 
 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.