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APOLLO-ZINC00095942

 MMsINC code: MMs00042671
Type: Neutral
Formula: C11H9NO4S2
SMILES:   s1cc(S(=O)(=O)c2ccccc2)c(N)c1C(O)=O
InChI:   InChI=1/C11H9NO4S2/c12-9-8(6-17-10(9)11(13)14)18(15,16)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=53.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -2.84638  SlogP: 1.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155551  Sterimol/B1: 2.63541  Sterimol/B2: 3.07347  Sterimol/B3: 5.28348
  Sterimol/B4: 5.87064  Sterimol/L: 12.5175 
 
 Surface and Volume Properties
  Accessible surface: 436.721  Positive charged surface: 182.127  Negative charged surface: 254.594  Volume: 225.375
  Hydrophobic surface: 265.036  Hydrophilic surface: 171.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00042672
APOLLO-ZINC00095942