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PUBCHEM-ZINC02036171

 MMsINC code: MMs02861240
Type: Ionized
Formula: C12H15N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(\N=C/2\OC(CCC\2)CO)cc1
InChI:   InChI=1/C12H15N2O4S/c13-19(16,17)11-6-4-9(5-7-11)14-12-3-1-2-10(8-15)18-12/h4-7,10,15H,1-3,8H2,(H-,13,16,17)/q-1/b14-12+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -2.4001  SlogP: 1.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848982  Sterimol/B1: 2.42662  Sterimol/B2: 2.87241  Sterimol/B3: 4.83457
  Sterimol/B4: 5.35509  Sterimol/L: 15.1104 
 
 Surface and Volume Properties
  Accessible surface: 494.658  Positive charged surface: 284.758  Negative charged surface: 209.899  Volume: 246.75
  Hydrophobic surface: 318.793  Hydrophilic surface: 175.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02861239
PUBCHEM-ZINC02036171