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ACROSORGANICS-ZINC00404469

 MMsINC code: MMs00007762
Type: Ionized
Formula: C8H9O2S-
SMILES:   s1cccc1CCCC(=O)[O-]
InChI:   InChI=1/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.27346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.56656  SlogP: 0.82067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993459  Sterimol/B1: 2.48098  Sterimol/B2: 3.26504  Sterimol/B3: 3.4655
  Sterimol/B4: 4.39523  Sterimol/L: 12.5538 
 
 Surface and Volume Properties
  Accessible surface: 364.674  Positive charged surface: 181.427  Negative charged surface: 183.247  Volume: 158.125
  Hydrophobic surface: 266.933  Hydrophilic surface: 97.741
 
 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:


MMs00007761
ACROSORGANICS-ZINC00404469