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IFLAB-ZINC05153182

 MMsINC code: MMs02074753
Type: Ionized
Formula: C23H25N2O2S+
SMILES:   s1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)COc1ccccc1
InChI:   InChI=1/C23H24N2O2S/c26-23(17-27-20-9-2-1-3-10-20)24-15-21(22-11-6-14-28-22)25-13-12-18-7-4-5-8-19(18)16-25/h1-11,14,21H,12-13,15-17H2,(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)=74.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.00767  SlogP: 2.98747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532091  Sterimol/B1: 3.43438  Sterimol/B2: 4.06284  Sterimol/B3: 4.24787
  Sterimol/B4: 6.80923  Sterimol/L: 20.4904 
 
 Surface and Volume Properties
  Accessible surface: 692.064  Positive charged surface: 410.796  Negative charged surface: 281.268  Volume: 390.125
  Hydrophobic surface: 639.569  Hydrophilic surface: 52.495
 
 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:


MMs02074752
IFLAB-ZINC05153182