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PUBCHEM-ZINC05352724

 MMsINC code: MMs03245922
Type: Neutral
Formula: C8H18N2S
SMILES:   S(=NC(C)(C)C)=NC(C)(C)C
InChI:   InChI=1/C8H18N2S/c1-7(2,3)9-11-10-8(4,5)6/h1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.312 g/mol  logS: -2.34303  SlogP: 3.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142147  Sterimol/B1: 2.37459  Sterimol/B2: 2.64708  Sterimol/B3: 4.12474
  Sterimol/B4: 4.87465  Sterimol/L: 11.861 
 
 Surface and Volume Properties
  Accessible surface: 417.004  Positive charged surface: 286.472  Negative charged surface: 130.532  Volume: 189.625
  Hydrophobic surface: 295.759  Hydrophilic surface: 121.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.