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AURORAFEINCHEMIE-ZINC00539232

 MMsINC code: MMs00447459
Type: Ionized
Formula: C11H14N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)NC(C(OC)=O)C)cc1
InChI:   InChI=1/C11H15N3O5S/c1-7(10(15)19-2)13-11(16)14-8-3-5-9(6-4-8)20(12,17)18/h3-7H,1-2H3,(H4,12,13,14,16,17,18)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.315 g/mol  logS: -2.41457  SlogP: 0.3412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359621  Sterimol/B1: 2.24224  Sterimol/B2: 2.47708  Sterimol/B3: 4.57097
  Sterimol/B4: 5.26568  Sterimol/L: 17.6436 
 
 Surface and Volume Properties
  Accessible surface: 525.407  Positive charged surface: 293.591  Negative charged surface: 231.816  Volume: 255.875
  Hydrophobic surface: 306.691  Hydrophilic surface: 218.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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MMs00447458
AURORAFEINCHEMIE-ZINC00539232