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CHEMDIV-ZINC06806341

 MMsINC code: MMs01033665
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NC(Cc1ccccc1)CC
InChI:   InChI=1/C22H25N3O2S/c1-2-18(14-16-6-4-3-5-7-16)23-21(26)17-8-9-19-20(15-17)28-22(24-19)25-10-12-27-13-11-25/h3-9,15,18H,2,10-14H2,1H3,(H,23,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=131.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.3951  SlogP: 3.88397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621404  Sterimol/B1: 2.50653  Sterimol/B2: 3.31684  Sterimol/B3: 4.26564
  Sterimol/B4: 9.84838  Sterimol/L: 17.7414 
 
 Surface and Volume Properties
  Accessible surface: 671.829  Positive charged surface: 447.948  Negative charged surface: 223.881  Volume: 383.375
  Hydrophobic surface: 587.378  Hydrophilic surface: 84.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.