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ENAMINE-ZINC03320585

 MMsINC code: MMs01370000
Type: Neutral
Formula: C11H12N2O4S
SMILES:   S(=O)(=O)(N(CCC#N)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C11H12N2O4S/c1-13(7-3-6-12)18(16,17)10-5-2-4-9(8-10)11(14)15/h2,4-5,8H,3,7H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=21.9813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -1.52713  SlogP: 0.918984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756923  Sterimol/B1: 2.176  Sterimol/B2: 2.63936  Sterimol/B3: 4.33687
  Sterimol/B4: 6.82577  Sterimol/L: 14.9199 
 
 Surface and Volume Properties
  Accessible surface: 465.194  Positive charged surface: 264.073  Negative charged surface: 201.122  Volume: 233.25
  Hydrophobic surface: 238.781  Hydrophilic surface: 226.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01370001
ENAMINE-ZINC03320585