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KEYORGANICS-ZINC01404593

 MMsINC code: MMs02108781
Type: Neutral
Formula: C7H6N2O2S2
SMILES:   s1ccnc1N1C(=O)CSCC1=O
InChI:   InChI=1/C7H6N2O2S2/c10-5-3-12-4-6(11)9(5)7-8-1-2-13-7/h1-2H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -2.48038  SlogP: 0.7495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028659  Sterimol/B1: 2.50731  Sterimol/B2: 3.03935  Sterimol/B3: 3.19319
  Sterimol/B4: 4.65026  Sterimol/L: 11.3244 
 
 Surface and Volume Properties
  Accessible surface: 353.271  Positive charged surface: 201.296  Negative charged surface: 151.975  Volume: 166.25
  Hydrophobic surface: 231.857  Hydrophilic surface: 121.414
 
 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.