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PUBCHEM-ZINC05885555

 MMsINC code: MMs03428750
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)c1ccccc1
InChI:   InChI=1/C15H18N2OS/c1-4-10(2)19-15-16-13(11(3)14(18)17-15)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.65428  SlogP: 3.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102439  Sterimol/B1: 2.33317  Sterimol/B2: 4.88001  Sterimol/B3: 5.03203
  Sterimol/B4: 6.18222  Sterimol/L: 13.4991 
 
 Surface and Volume Properties
  Accessible surface: 502.47  Positive charged surface: 303.776  Negative charged surface: 198.694  Volume: 268.625
  Hydrophobic surface: 362.686  Hydrophilic surface: 139.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.