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ENAMINE-ZINC06623251

 MMsINC code: MMs01686903
Type: Neutral
Formula: C12H11NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C12H11NO4S2/c1-8-4-5-9(12(14)15)7-10(8)13-19(16,17)11-3-2-6-18-11/h2-7,13H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=48.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -3.1416  SlogP: 2.55552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270431  Sterimol/B1: 2.28226  Sterimol/B2: 3.27079  Sterimol/B3: 4.97877
  Sterimol/B4: 7.42343  Sterimol/L: 11.9549 
 
 Surface and Volume Properties
  Accessible surface: 470.393  Positive charged surface: 218.008  Negative charged surface: 252.384  Volume: 244.25
  Hydrophobic surface: 300.939  Hydrophilic surface: 169.454
 
 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


MMs01686904
ENAMINE-ZINC06623251