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ENAMINE-ZINC03407193

 MMsINC code: MMs01423535
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S(=O)(=O)(NCCC#N)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H10N2O4S/c11-6-1-7-12-17(15,16)9-4-2-8(3-5-9)10(13)14/h2-5,12H,1,7H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=10.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -1.45155  SlogP: 0.576784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105144  Sterimol/B1: 2.46327  Sterimol/B2: 3.85457  Sterimol/B3: 4.83941
  Sterimol/B4: 6.22601  Sterimol/L: 13.0999 
 
 Surface and Volume Properties
  Accessible surface: 445.179  Positive charged surface: 231.848  Negative charged surface: 213.332  Volume: 214.375
  Hydrophobic surface: 186.436  Hydrophilic surface: 258.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01423536
ENAMINE-ZINC03407193