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PUBCHEM-ZINC05113831

MMsINC code: MMs03201948

Type: Neutral
Formula: C2H6N2OS
SMILES:   S(N=O)CCN
InChI:   InChI=1/C2H6N2OS/c3-1-2-6-4-5/h1-3H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.29008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.149 g/mol  logS: -0.81312  SlogP: 0.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146709  Sterimol/B1: 2.36114  Sterimol/B2: 2.55902  Sterimol/B3: 2.8439
  Sterimol/B4: 3.57287  Sterimol/L: 9.31136 
 
 Surface and Volume Properties
  Accessible surface: 264.117  Positive charged surface: 138.517  Negative charged surface: 125.6  Volume: 90
  Hydrophobic surface: 196.207  Hydrophilic surface: 67.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03201949
PUBCHEM-ZINC05113831