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PUBCHEM-ZINC05996487

 MMsINC code: MMs03480509
Type: Ionized
Formula: C9H10NO5S-
SMILES:   S(=O)(=O)(NC)c1cc(C(=O)[O-])c(OC)cc1
InChI:   InChI=1/C9H11NO5S/c1-10-16(13,14)6-3-4-8(15-2)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.247 g/mol  logS: -1.50309  SlogP: -1.0332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865084  Sterimol/B1: 2.56531  Sterimol/B2: 4.35074  Sterimol/B3: 4.65038
  Sterimol/B4: 4.81088  Sterimol/L: 12.565 
 
 Surface and Volume Properties
  Accessible surface: 416.397  Positive charged surface: 243.99  Negative charged surface: 172.408  Volume: 201.625
  Hydrophobic surface: 235.646  Hydrophilic surface: 180.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03480508
PUBCHEM-ZINC05996487