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ENAMINE-ZINC06650775

 MMsINC code: MMs01691600
Type: Tautomer
Formula: C10H8O2S
SMILES:   s1c2c(cccc2)c(O)c1C(=O)C
InChI:   InChI=1/C10H8O2S/c1-6(11)10-9(12)7-4-2-3-5-8(7)13-10/h2-5,12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -2.98855  SlogP: 2.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133364  Sterimol/B1: 2.33583  Sterimol/B2: 2.4107  Sterimol/B3: 3.40795
  Sterimol/B4: 4.88994  Sterimol/L: 12.0324 
 
 Surface and Volume Properties
  Accessible surface: 368.295  Positive charged surface: 188.349  Negative charged surface: 173.826  Volume: 176.25
  Hydrophobic surface: 292.832  Hydrophilic surface: 75.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs01691599
ENAMINE-ZINC06650775