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CHEMBRIDGE-ZINC00272613

 MMsINC code: MMs00599621
Type: Neutral
Formula: C8H6N2O2S2
SMILES:   s1c(nnc1Sc1oc(cc1)C=O)C
InChI:   InChI=1/C8H6N2O2S2/c1-5-9-10-8(13-5)14-7-3-2-6(4-11)12-7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.28 g/mol  logS: -4.22958  SlogP: 2.40322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00730025  Sterimol/B1: 2.19182  Sterimol/B2: 2.51188  Sterimol/B3: 4.11538
  Sterimol/B4: 5.07218  Sterimol/L: 12.9825 
 
 Surface and Volume Properties
  Accessible surface: 405.228  Positive charged surface: 190.184  Negative charged surface: 215.044  Volume: 185
  Hydrophobic surface: 302.405  Hydrophilic surface: 102.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.