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PUBCHEM-ZINC05113450

 MMsINC code: MMs03201702
Type: Neutral
Formula: C3H9NO3S2
SMILES:   S(S(O)(=O)=O)CCCN
InChI:   InChI=1/C3H9NO3S2/c4-2-1-3-8-9(5,6)7/h1-4H2,(H,5,6,7)

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Potential Energy
Epot(MMFF94)=-14.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.241 g/mol  logS: -0.60802  SlogP: -0.6945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131426  Sterimol/B1: 2.77876  Sterimol/B2: 3.30751  Sterimol/B3: 3.39127
  Sterimol/B4: 3.58867  Sterimol/L: 10.5976 
 
 Surface and Volume Properties
  Accessible surface: 325.536  Positive charged surface: 185.671  Negative charged surface: 139.865  Volume: 132.25
  Hydrophobic surface: 101.312  Hydrophilic surface: 224.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.