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ENAMINE-ZINC06599848

 MMsINC code: MMs01682679
Type: Ionized
Formula: C20H24FN2O4S+
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(=O)NCC([NH+]1CCOCC1)c1ccc(F)cc1
InChI:   InChI=1/C20H23FN2O4S/c1-28(25,26)18-8-4-16(5-9-18)20(24)22-14-19(23-10-12-27-13-11-23)15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3,(H,22,24)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.486 g/mol  logS: -3.89956  SlogP: 0.7109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691107  Sterimol/B1: 2.70309  Sterimol/B2: 3.87091  Sterimol/B3: 4.45963
  Sterimol/B4: 7.086  Sterimol/L: 18.0491 
 
 Surface and Volume Properties
  Accessible surface: 644.35  Positive charged surface: 400.537  Negative charged surface: 243.813  Volume: 372.875
  Hydrophobic surface: 510.887  Hydrophilic surface: 133.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01682678
ENAMINE-ZINC06599848