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ENAMINE-ZINC03438514

 MMsINC code: MMs01442436
Type: Neutral
Formula: C19H24N2O3S3
SMILES:   s1cc(nc1SCC(=O)N(C(CC)C)C1CCS(=O)(=O)C1)-c1ccccc1
InChI:   InChI=1/C19H24N2O3S3/c1-3-14(2)21(16-9-10-27(23,24)13-16)18(22)12-26-19-20-17(11-25-19)15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3/t14-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.61 g/mol  logS: -5.65738  SlogP: 3.7164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542918  Sterimol/B1: 2.33942  Sterimol/B2: 2.87837  Sterimol/B3: 6.08027
  Sterimol/B4: 7.6211  Sterimol/L: 19.5781 
 
 Surface and Volume Properties
  Accessible surface: 656.227  Positive charged surface: 331.901  Negative charged surface: 324.326  Volume: 380
  Hydrophobic surface: 479.192  Hydrophilic surface: 177.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.