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PUBCHEM-ZINC05679300

 MMsINC code: MMs03345259
Type: Ionized
Formula: C9H8ClN2O6S-
SMILES:   Clc1cc(S(=O)(=O)NCC(=O)[O-])c([N+](=O)[O-])cc1C
InChI:   InChI=1/C9H9ClN2O6S/c1-5-2-7(12(15)16)8(3-6(5)10)19(17,18)11-4-9(13)14/h2-3,11H,4H2,1H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=19.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.69 g/mol  logS: -3.16414  SlogP: -0.41518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203323  Sterimol/B1: 3.45689  Sterimol/B2: 4.36406  Sterimol/B3: 4.4801
  Sterimol/B4: 5.72925  Sterimol/L: 11.384 
 
 Surface and Volume Properties
  Accessible surface: 431.024  Positive charged surface: 149.733  Negative charged surface: 281.291  Volume: 226.25
  Hydrophobic surface: 229.196  Hydrophilic surface: 201.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03345258
PUBCHEM-ZINC05679300