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CHEMDIV-ZINC02739454

 MMsINC code: MMs00887267
Type: Neutral
Formula: C6H16N2O2S
SMILES:   S(=O)(=O)(N(C)C)NCC(C)C
InChI:   InChI=1/C6H16N2O2S/c1-6(2)5-7-11(9,10)8(3)4/h6-7H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.272 g/mol  logS: 0.09738  SlogP: 0.0384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159962  Sterimol/B1: 2.28802  Sterimol/B2: 2.6269  Sterimol/B3: 4.59452
  Sterimol/B4: 4.91517  Sterimol/L: 11.3371 
 
 Surface and Volume Properties
  Accessible surface: 381.53  Positive charged surface: 281.806  Negative charged surface: 99.7234  Volume: 174
  Hydrophobic surface: 264.187  Hydrophilic surface: 117.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.