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ENAMINE-ZINC02656541

 MMsINC code: MMs01279331
Type: Neutral
Formula: C14H22N2O4S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCOCC1)CC(=O)NCC(C)C
InChI:   InChI=1/C14H22N2O4S2/c1-11(2)10-15-13(17)9-12-3-4-14(21-12)22(18,19)16-5-7-20-8-6-16/h3-4,11H,5-10H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.472 g/mol  logS: -2.6462  SlogP: 1.08367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392752  Sterimol/B1: 2.38303  Sterimol/B2: 3.19559  Sterimol/B3: 4.6159
  Sterimol/B4: 5.02193  Sterimol/L: 18.8131 
 
 Surface and Volume Properties
  Accessible surface: 597.907  Positive charged surface: 405.498  Negative charged surface: 192.409  Volume: 311
  Hydrophobic surface: 447.025  Hydrophilic surface: 150.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.