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CHEMDIV-ZINC06919888

 MMsINC code: MMs01062932
Type: Neutral
Formula: C21H24FN3O3S
SMILES:   S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCCCOC)Cc1ccc(F)cc1
InChI:   InChI=1/C21H24FN3O3S/c1-28-10-2-9-23-20(26)15-5-8-17-18(11-15)25-21(27)19(24-17)13-29-12-14-3-6-16(22)7-4-14/h3-8,11,19,24H,2,9-10,12-13H2,1H3,(H,23,26)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -5.07757  SlogP: 3.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289776  Sterimol/B1: 3.12268  Sterimol/B2: 3.77669  Sterimol/B3: 3.89731
  Sterimol/B4: 9.43283  Sterimol/L: 21.6018 
 
 Surface and Volume Properties
  Accessible surface: 733.385  Positive charged surface: 484.454  Negative charged surface: 248.931  Volume: 385.25
  Hydrophobic surface: 565.22  Hydrophilic surface: 168.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.