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IBS-ZINC04480357

 MMsINC code: MMs01886501
Type: Neutral
Formula: C5H12N2S2
SMILES:   S(CCSC(N)=N)CC
InChI:   InChI=1/C5H12N2S2/c1-2-8-3-4-9-5(6)7/h2-4H2,1H3,(H3,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.297 g/mol  logS: -2.43679  SlogP: 1.36617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244351  Sterimol/B1: 2.37534  Sterimol/B2: 2.37583  Sterimol/B3: 2.74215
  Sterimol/B4: 3.72472  Sterimol/L: 13.8813 
 
 Surface and Volume Properties
  Accessible surface: 377.432  Positive charged surface: 257.418  Negative charged surface: 120.015  Volume: 158.25
  Hydrophobic surface: 165.792  Hydrophilic surface: 211.64
 
 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.