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ENAMINE-ZINC02616627

 MMsINC code: MMs01252810
Type: Neutral
Formula: C18H20N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)Cc1cc(OC)ccc1
InChI:   InChI=1/C18H20N2O3S/c1-23-12-6-4-5-11(9-12)10-15(21)20-18-16(17(19)22)13-7-2-3-8-14(13)24-18/h4-6,9H,2-3,7-8,10H2,1H3,(H2,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=78.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -4.77266  SlogP: 2.91551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628967  Sterimol/B1: 2.44721  Sterimol/B2: 3.2381  Sterimol/B3: 5.74556
  Sterimol/B4: 6.79805  Sterimol/L: 17.6631 
 
 Surface and Volume Properties
  Accessible surface: 601.834  Positive charged surface: 422.39  Negative charged surface: 179.444  Volume: 319.25
  Hydrophobic surface: 466.827  Hydrophilic surface: 135.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.