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NCID-ZINC05052458

 MMsINC code: MMs02433926
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(O)(=O)(=O)C\C(=N/C=O)\c1ccccc1
InChI:   InChI=1/C9H9NO4S/c11-7-10-9(6-15(12,13)14)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,14)/b10-9-

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Potential Energy
Epot(MMFF94)=47.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -2.0887  SlogP: -0.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826734  Sterimol/B1: 2.77987  Sterimol/B2: 3.21772  Sterimol/B3: 3.27085
  Sterimol/B4: 5.88042  Sterimol/L: 12.5384 
 
 Surface and Volume Properties
  Accessible surface: 398.402  Positive charged surface: 191.841  Negative charged surface: 206.561  Volume: 186.875
  Hydrophobic surface: 208.04  Hydrophilic surface: 190.362
 
 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


MMs02433927
NCID-ZINC05052458