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PUBCHEM-ZINC05887134

 MMsINC code: MMs03429536
Type: Neutral
Formula: C9H21NS2
SMILES:   SC(CN(CC(S)(C)C)C)(C)C
InChI:   InChI=1/C9H21NS2/c1-8(2,11)6-10(5)7-9(3,4)12/h11-12H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.406 g/mol  logS: -2.77419  SlogP: 2.335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199692  Sterimol/B1: 2.33585  Sterimol/B2: 2.43507  Sterimol/B3: 4.04234
  Sterimol/B4: 5.26683  Sterimol/L: 11.867 
 
 Surface and Volume Properties
  Accessible surface: 404.727  Positive charged surface: 276.929  Negative charged surface: 127.798  Volume: 217.5
  Hydrophobic surface: 276.929  Hydrophilic surface: 127.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03429537
PUBCHEM-ZINC05887134