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PUBCHEM-ZINC00193451

 MMsINC code: MMs02638135
Type: Ionized
Formula: C10H8NO3S-
SMILES:   S(=O)([O-])(=[NH])c1c2c(cccc2)c(O)cc1
InChI:   InChI=1/C10H8NO3S/c11-15(13,14)10-6-5-9(12)7-3-1-2-4-8(7)10/h1-6H,(H2-,11,12,13,14)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -3.15181  SlogP: 1.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536764  Sterimol/B1: 3.00099  Sterimol/B2: 3.35704  Sterimol/B3: 3.41775
  Sterimol/B4: 6.62534  Sterimol/L: 10.6718 
 
 Surface and Volume Properties
  Accessible surface: 376.634  Positive charged surface: 146.725  Negative charged surface: 219.119  Volume: 185.125
  Hydrophobic surface: 234.594  Hydrophilic surface: 142.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02638134
PUBCHEM-ZINC00193451