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ENAMINE-ZINC02639377

 MMsINC code: MMs01268032
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S(CCCC(=O)c1ccccc1)c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C18H16N2O2S/c21-16(13-7-2-1-3-8-13)11-6-12-23-18-19-15-10-5-4-9-14(15)17(22)20-18/h1-5,7-10H,6,11-12H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=47.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.88981  SlogP: 4.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523758  Sterimol/B1: 2.36032  Sterimol/B2: 2.45647  Sterimol/B3: 3.19211
  Sterimol/B4: 5.43342  Sterimol/L: 19.7773 
 
 Surface and Volume Properties
  Accessible surface: 590.672  Positive charged surface: 328.746  Negative charged surface: 256.361  Volume: 305.75
  Hydrophobic surface: 429.024  Hydrophilic surface: 161.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.