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CHEMDIV-ZINC06931285

 MMsINC code: MMs01063890
Type: Neutral
Formula: C21H22FN3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(F)ccc1)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C21H22FN3O3S/c1-25(13-21(26)23-15-6-4-5-14(22)11-15)29(27,28)16-9-10-20-18(12-16)17-7-2-3-8-19(17)24-20/h4-6,9-12,24H,2-3,7-8,13H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -4.96856  SlogP: 3.44494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374855  Sterimol/B1: 2.26566  Sterimol/B2: 2.84191  Sterimol/B3: 4.63315
  Sterimol/B4: 6.97958  Sterimol/L: 21.009 
 
 Surface and Volume Properties
  Accessible surface: 671.525  Positive charged surface: 422.766  Negative charged surface: 243.269  Volume: 373.375
  Hydrophobic surface: 553.766  Hydrophilic surface: 117.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.