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ENAMINE-ZINC06598443

 MMsINC code: MMs01682557
Type: Neutral
Formula: C15H18N2O2S
SMILES:   s1c2c(nc1CCC(=O)NCC1OCCC1)cccc2
InChI:   InChI=1/C15H18N2O2S/c18-14(16-10-11-4-3-9-19-11)7-8-15-17-12-5-1-2-6-13(12)20-15/h1-2,5-6,11H,3-4,7-10H2,(H,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=39.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -2.68635  SlogP: 2.52407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361218  Sterimol/B1: 2.86118  Sterimol/B2: 3.06298  Sterimol/B3: 3.75632
  Sterimol/B4: 5.32944  Sterimol/L: 18.6862 
 
 Surface and Volume Properties
  Accessible surface: 559.088  Positive charged surface: 374.907  Negative charged surface: 184.181  Volume: 276.5
  Hydrophobic surface: 482.645  Hydrophilic surface: 76.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.