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ENAMINE-ZINC03391736

 MMsINC code: MMs01413891
Type: Neutral
Formula: C23H25N2O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C23H24N2O3S/c26-23(18-6-4-9-20(16-18)28-19-7-2-1-3-8-19)24-17-21(22-10-5-15-29-22)25-11-13-27-14-12-25/h1-10,15-16,21H,11-14,17H2,(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)=85.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.05327  SlogP: 3.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909023  Sterimol/B1: 3.42406  Sterimol/B2: 3.78452  Sterimol/B3: 4.33066
  Sterimol/B4: 8.77892  Sterimol/L: 15.2514 
 
 Surface and Volume Properties
  Accessible surface: 685.391  Positive charged surface: 437.238  Negative charged surface: 248.153  Volume: 398.5
  Hydrophobic surface: 643.031  Hydrophilic surface: 42.36
 
 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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Ions/Tautomers related molecules


MMs01413892
ENAMINE-ZINC03391736