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APOLLO-ZINC02525698

 MMsINC code: MMs00052798
Type: Ionized
Formula: C11H7O2S-
SMILES:   s1cc(cc1)-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -3.69486  SlogP: 1.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398979  Sterimol/B1: 2.52147  Sterimol/B2: 2.53719  Sterimol/B3: 2.90977
  Sterimol/B4: 6.3654  Sterimol/L: 12.6205 
 
 Surface and Volume Properties
  Accessible surface: 384.408  Positive charged surface: 143.209  Negative charged surface: 241.199  Volume: 184.5
  Hydrophobic surface: 295.793  Hydrophilic surface: 88.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00052797
APOLLO-ZINC02525698