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PUBCHEM-ZINC00363833

 MMsINC code: MMs02663311
Type: Ionized
Formula: C9H10NO4S-
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])CC
InChI:   InChI=1/C9H11NO4S/c1-2-15(13,14)10-8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -1.77992  SlogP: -0.1883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160303  Sterimol/B1: 2.16053  Sterimol/B2: 3.9227  Sterimol/B3: 4.71234
  Sterimol/B4: 4.89065  Sterimol/L: 12.0803 
 
 Surface and Volume Properties
  Accessible surface: 403.333  Positive charged surface: 189.825  Negative charged surface: 213.508  Volume: 193.125
  Hydrophobic surface: 208.385  Hydrophilic surface: 194.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02663310
PUBCHEM-ZINC00363833