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IFLAB-ZINC04569427

 MMsINC code: MMs02059779
Type: Neutral
Formula: C19H23N3O6S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCc1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H23N3O6S/c1-27-15-6-8-17(9-7-15)29(25,26)22-10-2-4-14(22)12-20-18(23)19(24)21-13-16-5-3-11-28-16/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.474 g/mol  logS: -3.76581  SlogP: 1.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634112  Sterimol/B1: 2.52524  Sterimol/B2: 2.62982  Sterimol/B3: 5.58799
  Sterimol/B4: 11.1356  Sterimol/L: 16.7009 
 
 Surface and Volume Properties
  Accessible surface: 683.446  Positive charged surface: 425.126  Negative charged surface: 258.32  Volume: 374.75
  Hydrophobic surface: 506.182  Hydrophilic surface: 177.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.