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ENAMINE-ZINC06610541

 MMsINC code: MMs01686419
Type: Neutral
Formula: C21H24N3O3S+
SMILES:   S(CC(=O)c1ccc(cc1)CNC(=O)C)c1[nH+]c2c(n1CCOC)cccc2
InChI:   InChI=1/C21H23N3O3S/c1-15(25)22-13-16-7-9-17(10-8-16)20(26)14-28-21-23-18-5-3-4-6-19(18)24(21)11-12-27-2/h3-10H,11-14H2,1-2H3,(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -5.69272  SlogP: 3.2457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720667  Sterimol/B1: 2.8626  Sterimol/B2: 4.2858  Sterimol/B3: 5.88122
  Sterimol/B4: 8.4243  Sterimol/L: 20.2239 
 
 Surface and Volume Properties
  Accessible surface: 724.286  Positive charged surface: 470.884  Negative charged surface: 253.403  Volume: 387.125
  Hydrophobic surface: 539.365  Hydrophilic surface: 184.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01686420
ENAMINE-ZINC06610541