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CHEMDIV-ZINC06745844

 MMsINC code: MMs01009031
Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(OC)ccc1OC)c1cccnc1
InChI:   InChI=1/C19H23N3O5S/c1-26-15-7-8-18(27-2)17(11-15)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-/m0/s1

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Potential Energy
Epot(MMFF94)=80.0674 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: 0.0570142  Sterimol/B1: 2.50734  Sterimol/B2: 3.01466  Sterimol/B3: 4.98772
  Sterimol/B4: 8.99241  Sterimol/L: 16.9893 
 
 Surface and Volume Properties
  Accessible surface: 663.398  Positive charged surface: 481.21  Negative charged surface: 182.188  Volume: 363.125
  Hydrophobic surface: 547.993  Hydrophilic surface: 115.405
 
 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.