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CHEMBRIDGE-ZINC04141710

 MMsINC code: MMs00763212
Type: Neutral
Formula: C5H12N2OS2
SMILES:   S(=O)(CCSC(N)=N)CC
InChI:   InChI=1/C5H12N2OS2/c1-2-10(8)4-3-9-5(6)7/h2-4H2,1H3,(H3,6,7)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.296 g/mol  logS: -1.70556  SlogP: 0.38167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286137  Sterimol/B1: 2.44395  Sterimol/B2: 2.82523  Sterimol/B3: 2.8461
  Sterimol/B4: 3.64162  Sterimol/L: 13.8784 
 
 Surface and Volume Properties
  Accessible surface: 380.705  Positive charged surface: 264.878  Negative charged surface: 115.828  Volume: 164
  Hydrophobic surface: 175.206  Hydrophilic surface: 205.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.