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CHEMDIV-ZINC03893897

 MMsINC code: MMs00917251
Type: Ionized
Formula: C8H11N2O5S2-
SMILES:   S(=O)(=O)(N)c1cc(OC)cc(C)c1S(=O)([O-])=[NH]
InChI:   InChI=1/C8H11N2O5S2/c1-5-3-6(15-2)4-7(16(9,11)12)8(5)17(10,13)14/h3-4H,1-2H3,(H3-,9,10,11,12,13,14)/q-1

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Potential Energy
Epot(MMFF94)=-4.11842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.317 g/mol  logS: -2.07334  SlogP: -0.37738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091198  Sterimol/B1: 1.9717  Sterimol/B2: 2.86385  Sterimol/B3: 3.46363
  Sterimol/B4: 7.81209  Sterimol/L: 11.4375 
 
 Surface and Volume Properties
  Accessible surface: 422.069  Positive charged surface: 216.76  Negative charged surface: 205.309  Volume: 211.75
  Hydrophobic surface: 225.538  Hydrophilic surface: 196.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs00917250
CHEMDIV-ZINC03893897