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CHEMBLOCK-ZINC04343286

 MMsINC code: MMs00547943
Type: Neutral
Formula: C7H16N2S2
SMILES:   S(CCCC)CCSC(N)=N
InChI:   InChI=1/C7H16N2S2/c1-2-3-4-10-5-6-11-7(8)9/h2-6H2,1H3,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.351 g/mol  logS: -3.15378  SlogP: 2.14637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198647  Sterimol/B1: 2.37498  Sterimol/B2: 2.376  Sterimol/B3: 2.84496
  Sterimol/B4: 3.64075  Sterimol/L: 16.3764 
 
 Surface and Volume Properties
  Accessible surface: 438.857  Positive charged surface: 309.809  Negative charged surface: 129.049  Volume: 192.75
  Hydrophobic surface: 227.361  Hydrophilic surface: 211.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.