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IFLAB-ZINC00390463

 MMsINC code: MMs01978430
Type: Neutral
Formula: C12H11NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C12H11NO4S/c14-12(15)8-13-18(16,17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=31.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -3.09658  SlogP: 1.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189576  Sterimol/B1: 2.76608  Sterimol/B2: 3.38785  Sterimol/B3: 5.00587
  Sterimol/B4: 7.15827  Sterimol/L: 12.1097 
 
 Surface and Volume Properties
  Accessible surface: 437.591  Positive charged surface: 216.69  Negative charged surface: 213.394  Volume: 224
  Hydrophobic surface: 261.528  Hydrophilic surface: 176.063
 
 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


MMs01978431
IFLAB-ZINC00390463