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PUBCHEM-ZINC00188464

 MMsINC code: MMs02637714
Type: Ionized
Formula: C9H8NO3S-
SMILES:   SCC(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H9NO3S/c11-8(5-14)10-7-3-1-6(2-4-7)9(12)13/h1-4,14H,5H2,(H,10,11)(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -2.80528  SlogP: -0.0816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167529  Sterimol/B1: 2.55348  Sterimol/B2: 2.74776  Sterimol/B3: 3.24612
  Sterimol/B4: 4.90673  Sterimol/L: 13.6137 
 
 Surface and Volume Properties
  Accessible surface: 399.08  Positive charged surface: 182.054  Negative charged surface: 217.026  Volume: 183.75
  Hydrophobic surface: 211.858  Hydrophilic surface: 187.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02637713
PUBCHEM-ZINC00188464