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PUBCHEM-ZINC05131954

 MMsINC code: MMs03206888
Type: Neutral
Formula: C6H16N2O2S2
SMILES:   S(SCC(N)CO)CC(N)CO
InChI:   InChI=1/C6H16N2O2S2/c7-5(1-9)3-11-12-4-6(8)2-10/h5-6,9-10H,1-4,7-8H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.338 g/mol  logS: -0.66386  SlogP: -0.993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729641  Sterimol/B1: 2.34845  Sterimol/B2: 3.36676  Sterimol/B3: 3.5444
  Sterimol/B4: 4.17675  Sterimol/L: 14.325 
 
 Surface and Volume Properties
  Accessible surface: 412.495  Positive charged surface: 307  Negative charged surface: 105.496  Volume: 193.375
  Hydrophobic surface: 178.594  Hydrophilic surface: 233.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03206889
PUBCHEM-ZINC05131954