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CHEMDIV-ZINC03009330

 MMsINC code: MMs00901736
Type: Neutral
Formula: C21H20FN3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(CC)c2ccccc2)C1
InChI:   InChI=1/C21H20FN3O3S/c1-2-17(14-6-4-3-5-7-14)21(26)23-20-18-12-29(27,28)13-19(18)24-25(20)16-10-8-15(22)9-11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.25353  SlogP: 4.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121707  Sterimol/B1: 2.5122  Sterimol/B2: 3.04406  Sterimol/B3: 5.74289
  Sterimol/B4: 10.2946  Sterimol/L: 15.3789 
 
 Surface and Volume Properties
  Accessible surface: 642.897  Positive charged surface: 337.417  Negative charged surface: 305.48  Volume: 367
  Hydrophobic surface: 516.505  Hydrophilic surface: 126.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.