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ASINEX-ZINC00091137

 MMsINC code: MMs00073356
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=27.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.59629  SlogP: 0.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104608  Sterimol/B1: 2.47356  Sterimol/B2: 2.70798  Sterimol/B3: 5.02985
  Sterimol/B4: 6.11052  Sterimol/L: 13.6694 
 
 Surface and Volume Properties
  Accessible surface: 444.556  Positive charged surface: 261.547  Negative charged surface: 183.009  Volume: 218
  Hydrophobic surface: 242.763  Hydrophilic surface: 201.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00073357
ASINEX-ZINC00091137