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PUBCHEM-ZINC06145670

 MMsINC code: MMs03562861
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)N)c1cc(OC)ccc1OC
InChI:   InChI=1/C13H18N2O5S/c1-19-9-5-6-11(20-2)12(8-9)21(17,18)15-7-3-4-10(15)13(14)16/h5-6,8,10H,3-4,7H2,1-2H3,(H2,14,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=78.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.23014  SlogP: 0.3422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140559  Sterimol/B1: 2.95141  Sterimol/B2: 3.98772  Sterimol/B3: 4.94741
  Sterimol/B4: 7.08171  Sterimol/L: 13.3876 
 
 Surface and Volume Properties
  Accessible surface: 498.19  Positive charged surface: 372.773  Negative charged surface: 125.417  Volume: 270.125
  Hydrophobic surface: 362.425  Hydrophilic surface: 135.765
 
 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.