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PUBCHEM-ZINC00156907

 MMsINC code: MMs02635939
Type: Neutral
Formula: C8H8N2S4
SMILES:   s1cc(nc1SSc1scc(n1)C)C
InChI:   InChI=1/C8H8N2S4/c1-5-3-11-7(9-5)13-14-8-10-6(2)4-12-8/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.43 g/mol  logS: -4.90346  SlogP: 4.01584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695196  Sterimol/B1: 2.55504  Sterimol/B2: 3.06455  Sterimol/B3: 4.51364
  Sterimol/B4: 5.25441  Sterimol/L: 14.2281 
 
 Surface and Volume Properties
  Accessible surface: 443.065  Positive charged surface: 187.335  Negative charged surface: 255.73  Volume: 213.75
  Hydrophobic surface: 404.857  Hydrophilic surface: 38.208
 
 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.