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ASINEX-ZINC04488409

 MMsINC code: MMs00342075
Type: Neutral
Formula: C18H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(COC)C)c1cc(C)c(OC)cc1
InChI:   InChI=1/C18H28N2O5S/c1-13-10-16(7-8-17(13)25-4)26(22,23)20-9-5-6-15(11-20)18(21)19-14(2)12-24-3/h7-8,10,14-15H,5-6,9,11-12H2,1-4H3,(H,19,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.497 g/mol  logS: -2.46057  SlogP: 1.55542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17214  Sterimol/B1: 2.41359  Sterimol/B2: 2.74355  Sterimol/B3: 6.187
  Sterimol/B4: 8.35861  Sterimol/L: 16.0583 
 
 Surface and Volume Properties
  Accessible surface: 659.01  Positive charged surface: 494.293  Negative charged surface: 164.717  Volume: 364.5
  Hydrophobic surface: 545.75  Hydrophilic surface: 113.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.