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NCID-ZINC05340679

 MMsINC code: MMs02453182
Type: Neutral
Formula: C9H20N2S
SMILES:   S(NC(C)(C)C)#CNC(C)(C)C
InChI:   InChI=1/C9H20N2S/c1-8(2,3)10-7-12-11-9(4,5)6/h10-11H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.339 g/mol  logS: -2.60266  SlogP: 1.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10567  Sterimol/B1: 2.37461  Sterimol/B2: 2.54423  Sterimol/B3: 4.15141
  Sterimol/B4: 4.87462  Sterimol/L: 13.2871 
 
 Surface and Volume Properties
  Accessible surface: 440.518  Positive charged surface: 307.408  Negative charged surface: 133.11  Volume: 211.25
  Hydrophobic surface: 273.832  Hydrophilic surface: 166.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.