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PUBCHEM-ZINC05967439

 MMsINC code: MMs03467168
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C18H20N2O4S/c1-2-24-17(23)13-6-4-8-20(11-13)18-19-16(22)15(25-18)10-12-5-3-7-14(21)9-12/h3,5,7,9-10,13,21H,2,4,6,8,11H2,1H3/b15-10+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=55.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.76173  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306108  Sterimol/B1: 2.17092  Sterimol/B2: 2.92784  Sterimol/B3: 3.40147
  Sterimol/B4: 9.57881  Sterimol/L: 17.6296 
 
 Surface and Volume Properties
  Accessible surface: 621.775  Positive charged surface: 408.41  Negative charged surface: 213.366  Volume: 330.25
  Hydrophobic surface: 421.333  Hydrophilic surface: 200.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.