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PUBCHEM-ZINC00174782

 MMsINC code: MMs02636425
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NC(C(O)=O)CO)Cc1ccccc1
InChI:   InChI=1/C10H13NO5S/c12-6-9(10(13)14)11-17(15,16)7-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -0.9602  SlogP: -0.1821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743817  Sterimol/B1: 3.13599  Sterimol/B2: 3.63531  Sterimol/B3: 3.88939
  Sterimol/B4: 4.06852  Sterimol/L: 13.7726 
 
 Surface and Volume Properties
  Accessible surface: 454.582  Positive charged surface: 262.953  Negative charged surface: 191.629  Volume: 220.875
  Hydrophobic surface: 258.076  Hydrophilic surface: 196.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02636426
PUBCHEM-ZINC00174782