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CHEMDIV-ZINC00646550

 MMsINC code: MMs00856448
Type: Neutral
Formula: C21H21F3N4O2S
SMILES:   S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C21H21F3N4O2S/c1-3-28(4-2)15-9-7-14(8-10-15)25-19(29)13-31-20-26-16(17-6-5-11-30-17)12-18(27-20)21(22,23)24/h5-12H,3-4,13H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.485 g/mol  logS: -7.66124  SlogP: 5.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121234  Sterimol/B1: 2.58674  Sterimol/B2: 3.34453  Sterimol/B3: 4.02616
  Sterimol/B4: 6.78584  Sterimol/L: 22.3918 
 
 Surface and Volume Properties
  Accessible surface: 735.438  Positive charged surface: 386.184  Negative charged surface: 349.254  Volume: 395.375
  Hydrophobic surface: 453.654  Hydrophilic surface: 281.784
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.