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ENAMINE-ZINC06052489

 MMsINC code: MMs01651852
Type: Neutral
Formula: C22H27N2O3S+
SMILES:   S(c1ccccc1NC(=O)C[NH+]1CC(CCC1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C22H26N2O3S/c1-2-27-22(26)17-9-8-14-24(15-17)16-21(25)23-19-12-6-7-13-20(19)28-18-10-4-3-5-11-18/h3-7,10-13,17H,2,8-9,14-16H2,1H3,(H,23,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -5.34997  SlogP: 2.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948284  Sterimol/B1: 2.84247  Sterimol/B2: 3.72102  Sterimol/B3: 6.09406
  Sterimol/B4: 7.62597  Sterimol/L: 20.1713 
 
 Surface and Volume Properties
  Accessible surface: 718.821  Positive charged surface: 472.559  Negative charged surface: 246.263  Volume: 396
  Hydrophobic surface: 586.324  Hydrophilic surface: 132.497
 
 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


MMs01651853
ENAMINE-ZINC06052489