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ENAMINE-ZINC04205951

 MMsINC code: MMs01533887
Type: Ionized
Formula: C10H9N2O4S-
SMILES:   S(=O)(=O)(NCCC#N)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C10H10N2O4S/c11-5-2-6-12-17(15,16)9-4-1-3-8(7-9)10(13)14/h1,3-4,7,12H,2,6H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=3.16584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -1.712  SlogP: -0.757916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223171  Sterimol/B1: 2.55271  Sterimol/B2: 4.29529  Sterimol/B3: 4.46369
  Sterimol/B4: 6.29124  Sterimol/L: 12.7543 
 
 Surface and Volume Properties
  Accessible surface: 440.984  Positive charged surface: 199.156  Negative charged surface: 241.828  Volume: 211.125
  Hydrophobic surface: 182.878  Hydrophilic surface: 258.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01533886
ENAMINE-ZINC04205951