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IBS-ZINC00536738

 MMsINC code: MMs01749744
Type: Neutral
Formula: C14H16N2S4
SMILES:   s1c2c(nc1SCSC(=S)N1CCCCC1)cccc2
InChI:   InChI=1/C14H16N2S4/c17-14(16-8-4-1-5-9-16)19-10-18-13-15-11-6-2-3-7-12(11)20-13/h2-3,6-7H,1,4-5,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.56 g/mol  logS: -6.7391  SlogP: 4.8499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676411  Sterimol/B1: 2.75883  Sterimol/B2: 3.45569  Sterimol/B3: 4.79055
  Sterimol/B4: 5.85709  Sterimol/L: 16.453 
 
 Surface and Volume Properties
  Accessible surface: 552.733  Positive charged surface: 316.884  Negative charged surface: 235.849  Volume: 299.125
  Hydrophobic surface: 413.126  Hydrophilic surface: 139.607
 
 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.