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IBS-ZINC06759074

 MMsINC code: MMs01969196
Type: Ionized
Formula: C13H17N2O4S-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)N(CCO)C
InChI:   InChI=1/C13H18N2O4S/c1-15(6-7-16)13(19)14-11-10(12(17)18)8-4-2-3-5-9(8)20-11/h16H,2-7H2,1H3,(H,14,19)(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=4.37864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -2.40333  SlogP: 0.44634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294425  Sterimol/B1: 2.66851  Sterimol/B2: 3.37608  Sterimol/B3: 3.41839
  Sterimol/B4: 6.12754  Sterimol/L: 15.1185 
 
 Surface and Volume Properties
  Accessible surface: 495.865  Positive charged surface: 357.468  Negative charged surface: 138.397  Volume: 264
  Hydrophobic surface: 369.377  Hydrophilic surface: 126.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01969195
IBS-ZINC06759074