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CHEMDIV-ZINC06901378

 MMsINC code: MMs01059258
Type: Neutral
Formula: C21H22FN3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCc2ccc(F)cc2)cc1
InChI:   InChI=1/C21H22FN3O3S/c22-18-5-3-16(4-6-18)14-23-21(26)15-24-12-9-17-13-19(7-8-20(17)24)29(27,28)25-10-1-2-11-25/h3-9,12-13H,1-2,10-11,14-15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -4.27018  SlogP: 3.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411375  Sterimol/B1: 3.11479  Sterimol/B2: 3.9657  Sterimol/B3: 4.03381
  Sterimol/B4: 7.42254  Sterimol/L: 20.7802 
 
 Surface and Volume Properties
  Accessible surface: 687.381  Positive charged surface: 407.194  Negative charged surface: 274.79  Volume: 375.75
  Hydrophobic surface: 569.252  Hydrophilic surface: 118.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.