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ENAMINE-ZINC05924250

 MMsINC code: MMs01645229
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(Cc1cc(ccc1OCC)C(=O)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H22N2O3S/c1-4-6-15-10-17(22)20-18(19-15)24-11-14-9-13(12(3)21)7-8-16(14)23-5-2/h7-10H,4-6,11H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=31.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -5.19535  SlogP: 3.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166876  Sterimol/B1: 2.24627  Sterimol/B2: 6.13297  Sterimol/B3: 6.38754
  Sterimol/B4: 8.13495  Sterimol/L: 15.6104 
 
 Surface and Volume Properties
  Accessible surface: 643.877  Positive charged surface: 402.618  Negative charged surface: 241.259  Volume: 332.25
  Hydrophobic surface: 429.345  Hydrophilic surface: 214.532
 
 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.