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ENAMINE-ZINC03406766

 MMsINC code: MMs01423275
Type: Neutral
Formula: C10H11NO6S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C10H11NO6S/c1-6(9(12)13)11-18(16,17)8-4-2-3-7(5-8)10(14)15/h2-6,11H,1H3,(H,12,13)(H,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.265 g/mol  logS: -1.51531  SlogP: 0.1362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140366  Sterimol/B1: 2.33083  Sterimol/B2: 3.45653  Sterimol/B3: 5.51359
  Sterimol/B4: 5.59721  Sterimol/L: 12.4322 
 
 Surface and Volume Properties
  Accessible surface: 441.767  Positive charged surface: 221.705  Negative charged surface: 220.062  Volume: 216.875
  Hydrophobic surface: 156.882  Hydrophilic surface: 284.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01423276
ENAMINE-ZINC03406766