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ASINEX-ZINC00115884

 MMsINC code: MMs00077337
Type: Neutral
Formula: C8H11NO2S2
SMILES:   s1cc(nc1SCC(OCC)=O)C
InChI:   InChI=1/C8H11NO2S2/c1-3-11-7(10)5-13-8-9-6(2)4-12-8/h4H,3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.313 g/mol  logS: -2.92642  SlogP: 2.10672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0148433  Sterimol/B1: 2.37625  Sterimol/B2: 2.51272  Sterimol/B3: 3.01558
  Sterimol/B4: 4.16238  Sterimol/L: 15.7607 
 
 Surface and Volume Properties
  Accessible surface: 437.004  Positive charged surface: 250.341  Negative charged surface: 186.662  Volume: 194.5
  Hydrophobic surface: 308.554  Hydrophilic surface: 128.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.