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IFLAB-ZINC04569286

 MMsINC code: MMs02059691
Type: Neutral
Formula: C19H27N3O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H27N3O5S/c1-14-6-8-17(9-7-14)28(25,26)22-10-2-4-15(22)12-20-18(23)19(24)21-13-16-5-3-11-27-16/h6-9,15-16H,2-5,10-13H2,1H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.507 g/mol  logS: -3.3649  SlogP: 0.55952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496269  Sterimol/B1: 2.18054  Sterimol/B2: 3.14558  Sterimol/B3: 5.0705
  Sterimol/B4: 10.8107  Sterimol/L: 17.8609 
 
 Surface and Volume Properties
  Accessible surface: 687.934  Positive charged surface: 467.375  Negative charged surface: 220.558  Volume: 376.25
  Hydrophobic surface: 530.438  Hydrophilic surface: 157.496
 
 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.