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CHEMDIV-ZINC00212309

 MMsINC code: MMs00840858
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(CC)CC)C1
InChI:   InChI=1/C17H20FN3O2S/c1-3-11(4-2)17(22)19-16-14-9-24(23)10-15(14)20-21(16)13-7-5-12(18)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -4.29799  SlogP: 3.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805271  Sterimol/B1: 3.1835  Sterimol/B2: 3.32274  Sterimol/B3: 5.43985
  Sterimol/B4: 8.39852  Sterimol/L: 13.8444 
 
 Surface and Volume Properties
  Accessible surface: 561.04  Positive charged surface: 354.261  Negative charged surface: 206.779  Volume: 313.75
  Hydrophobic surface: 448.047  Hydrophilic surface: 112.993
 
 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.