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CHEMDIV-ZINC04919332

 MMsINC code: MMs00967163
Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(OC)c(OC)cc1)c1cccnc1
InChI:   InChI=1/C19H23N3O5S/c1-26-17-8-7-15(11-18(17)27-2)21-19(23)14-5-4-10-22(13-14)28(24,25)16-6-3-9-20-12-16/h3,6-9,11-12,14H,4-5,10,13H2,1-2H3,(H,21,23)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -2.44635  SlogP: 2.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102392  Sterimol/B1: 2.41326  Sterimol/B2: 3.34435  Sterimol/B3: 5.88465
  Sterimol/B4: 7.52394  Sterimol/L: 17.1154 
 
 Surface and Volume Properties
  Accessible surface: 648.503  Positive charged surface: 466.333  Negative charged surface: 182.17  Volume: 361
  Hydrophobic surface: 523.703  Hydrophilic surface: 124.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.