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ASINEX-ZINC00113984

 MMsINC code: MMs00076961
Type: Neutral
Formula: C9H7NO2S2
SMILES:   s1c2c(nc1SCC(O)=O)cccc2
InChI:   InChI=1/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.292 g/mol  logS: -3.68897  SlogP: 2.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058686  Sterimol/B1: 2.37392  Sterimol/B2: 2.37618  Sterimol/B3: 3.3867
  Sterimol/B4: 4.48088  Sterimol/L: 14.3459 
 
 Surface and Volume Properties
  Accessible surface: 406.615  Positive charged surface: 193.204  Negative charged surface: 213.411  Volume: 189
  Hydrophobic surface: 233.538  Hydrophilic surface: 173.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00076962
ASINEX-ZINC00113984