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PUBCHEM-ZINC05734553

 MMsINC code: MMs03364859
Type: Neutral
Formula: C4H12N2OS
SMILES:   S(CC(O)CNN)C
InChI:   InChI=1/C4H12N2OS/c1-8-3-4(7)2-6-5/h4,6-7H,2-3,5H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.219 g/mol  logS: -0.05117  SlogP: -0.8264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769224  Sterimol/B1: 2.6276  Sterimol/B2: 2.66357  Sterimol/B3: 2.86533
  Sterimol/B4: 3.71583  Sterimol/L: 12.3057 
 
 Surface and Volume Properties
  Accessible surface: 337.51  Positive charged surface: 234.079  Negative charged surface: 103.43  Volume: 134.875
  Hydrophobic surface: 160.1  Hydrophilic surface: 177.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.