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PUBCHEM-ZINC06482353

 MMsINC code: MMs03758701
Type: Neutral
Formula: C6H13NO2S2
SMILES:   S(CC(N)C(OC)=O)CSC
InChI:   InChI=1/C6H13NO2S2/c1-9-6(8)5(7)3-11-4-10-2/h5H,3-4,7H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.307 g/mol  logS: -1.37933  SlogP: 0.5404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700373  Sterimol/B1: 2.94999  Sterimol/B2: 3.23652  Sterimol/B3: 3.78249
  Sterimol/B4: 4.65688  Sterimol/L: 13.198 
 
 Surface and Volume Properties
  Accessible surface: 407.875  Positive charged surface: 275.359  Negative charged surface: 132.515  Volume: 180.625
  Hydrophobic surface: 244.266  Hydrophilic surface: 163.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03758702
PUBCHEM-ZINC06482353