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NCID-ZINC01756074

 MMsINC code: MMs02364663
Type: Neutral
Formula: C12H17NO3S2
SMILES:   S(=O)(=O)(NCCC)c1cc(ccc1)C(=S)OCC
InChI:   InChI=1/C12H17NO3S2/c1-3-8-13-18(14,15)11-7-5-6-10(9-11)12(17)16-4-2/h5-7,9,13H,3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.404 g/mol  logS: -3.71406  SlogP: 2.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947468  Sterimol/B1: 2.06651  Sterimol/B2: 2.90064  Sterimol/B3: 5.27163
  Sterimol/B4: 8.0297  Sterimol/L: 14.0543 
 
 Surface and Volume Properties
  Accessible surface: 531.193  Positive charged surface: 304.618  Negative charged surface: 226.575  Volume: 262.75
  Hydrophobic surface: 335.798  Hydrophilic surface: 195.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.