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PUBCHEM-ZINC02035767

 MMsINC code: MMs02861171
Type: Neutral
Formula: C7H17NS2
SMILES:   S(CC(N(C)C)CSC)C
InChI:   InChI=1/C7H17NS2/c1-8(2)7(5-9-3)6-10-4/h7H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.352 g/mol  logS: -1.47219  SlogP: 1.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134014  Sterimol/B1: 2.53926  Sterimol/B2: 2.56846  Sterimol/B3: 4.09909
  Sterimol/B4: 5.86683  Sterimol/L: 12.9845 
 
 Surface and Volume Properties
  Accessible surface: 396.514  Positive charged surface: 288.109  Negative charged surface: 108.406  Volume: 187.375
  Hydrophobic surface: 339.312  Hydrophilic surface: 57.202
 
 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


MMs02861172
PUBCHEM-ZINC02035767