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IFLAB-ZINC05153215

 MMsINC code: MMs02074813
Type: Ionized
Formula: C23H25N2O2S+
SMILES:   s1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H24N2O2S/c1-27-20-9-4-8-18(14-20)23(26)24-15-21(22-10-5-13-28-22)25-12-11-17-6-2-3-7-19(17)16-25/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,24,26)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.98123  SlogP: 3.23087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439785  Sterimol/B1: 2.65743  Sterimol/B2: 3.0303  Sterimol/B3: 4.48812
  Sterimol/B4: 9.24183  Sterimol/L: 19.3095 
 
 Surface and Volume Properties
  Accessible surface: 671.085  Positive charged surface: 426.736  Negative charged surface: 244.349  Volume: 390.25
  Hydrophobic surface: 611.612  Hydrophilic surface: 59.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02074812
IFLAB-ZINC05153215