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ENAMINE-ZINC06586328

 MMsINC code: MMs01678408
Type: Neutral
Formula: C18H23N3O6S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(OCC(=O)NCCOC)=O)c2c1cccc2
InChI:   InChI=1/C18H23N3O6S/c1-26-11-8-19-16(22)12-27-18(23)13-6-9-21(10-7-13)17-14-4-2-3-5-15(14)28(24,25)20-17/h2-5,13H,6-12H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.463 g/mol  logS: -2.95348  SlogP: 0.1533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02378  Sterimol/B1: 3.27834  Sterimol/B2: 3.61771  Sterimol/B3: 4.23367
  Sterimol/B4: 6.15513  Sterimol/L: 22.4011 
 
 Surface and Volume Properties
  Accessible surface: 687.023  Positive charged surface: 464.908  Negative charged surface: 222.114  Volume: 358.875
  Hydrophobic surface: 484.323  Hydrophilic surface: 202.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.