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PUBCHEM-ZINC00174782

 MMsINC code: MMs02636426
Type: Ionized
Formula: C10H12NO5S-
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)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.274 g/mol  logS: -1.22065  SlogP: -1.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745594  Sterimol/B1: 3.39221  Sterimol/B2: 3.50012  Sterimol/B3: 3.53972
  Sterimol/B4: 4.3054  Sterimol/L: 13.8453 
 
 Surface and Volume Properties
  Accessible surface: 431.353  Positive charged surface: 219.913  Negative charged surface: 211.44  Volume: 218.75
  Hydrophobic surface: 252.272  Hydrophilic surface: 179.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02636425
PUBCHEM-ZINC00174782