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ANALYTICONDISCOVERY-ZINC08299880

 MMsINC code: MMs00041244
Type: Neutral
Formula: C18H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCCO)c1ccc(OC)cc1
InChI:   InChI=1/C18H28N2O5S/c1-3-14-13-20(10-8-15(14)12-18(22)19-9-11-21)26(23,24)17-6-4-16(25-2)5-7-17/h4-7,14-15,21H,3,8-13H2,1-2H3,(H,19,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.497 g/mol  logS: -2.54647  SlogP: 1.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143027  Sterimol/B1: 2.48656  Sterimol/B2: 5.08746  Sterimol/B3: 5.92544
  Sterimol/B4: 6.85438  Sterimol/L: 16.5018 
 
 Surface and Volume Properties
  Accessible surface: 610.975  Positive charged surface: 446.292  Negative charged surface: 164.683  Volume: 356.125
  Hydrophobic surface: 439.16  Hydrophilic surface: 171.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.