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ENAMINE-ZINC06948618

 MMsINC code: MMs01716666
Type: Neutral
Formula: C12H22N2O5S
SMILES:   S1(=O)(=O)CC(N(CCC)C(=O)NCC(OCC)=O)CC1
InChI:   InChI=1/C12H22N2O5S/c1-3-6-14(10-5-7-20(17,18)9-10)12(16)13-8-11(15)19-4-2/h10H,3-9H2,1-2H3,(H,13,16)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.383 g/mol  logS: -1.22448  SlogP: 0.1582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654798  Sterimol/B1: 2.11847  Sterimol/B2: 3.46406  Sterimol/B3: 3.75558
  Sterimol/B4: 8.71078  Sterimol/L: 16.8183 
 
 Surface and Volume Properties
  Accessible surface: 554.999  Positive charged surface: 368.726  Negative charged surface: 186.273  Volume: 277.375
  Hydrophobic surface: 367.39  Hydrophilic surface: 187.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.