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NCID-ZINC01606735

 MMsINC code: MMs02258607
Type: Neutral
Formula: C5H11NO2S2
SMILES:   SC(=S)N(CCO)CCO
InChI:   InChI=1/C5H11NO2S2/c7-3-1-6(2-4-8)5(9)10/h7-8H,1-4H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.28 g/mol  logS: -1.76836  SlogP: -0.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188143  Sterimol/B1: 2.54027  Sterimol/B2: 2.70726  Sterimol/B3: 3.84628
  Sterimol/B4: 5.25567  Sterimol/L: 9.84891 
 
 Surface and Volume Properties
  Accessible surface: 346.896  Positive charged surface: 227.045  Negative charged surface: 119.851  Volume: 160.5
  Hydrophobic surface: 157.572  Hydrophilic surface: 189.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.