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NCID-ZINC01695168

 MMsINC code: MMs02326196
Type: Neutral
Formula: C8H20N2O2S2
SMILES:   S(SCCN(C)C)(=O)(=O)CCN(C)C
InChI:   InChI=1/C8H20N2O2S2/c1-9(2)5-7-13-14(11,12)8-6-10(3)4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.392 g/mol  logS: -0.60129  SlogP: 0.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924011  Sterimol/B1: 2.38932  Sterimol/B2: 3.41976  Sterimol/B3: 3.56037
  Sterimol/B4: 6.78064  Sterimol/L: 13.7778 
 
 Surface and Volume Properties
  Accessible surface: 459.454  Positive charged surface: 361.347  Negative charged surface: 98.1071  Volume: 228.375
  Hydrophobic surface: 360.784  Hydrophilic surface: 98.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02326197
NCID-ZINC01695168