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IFLAB-ZINC04105719

 MMsINC code: MMs02016164
Type: Neutral
Formula: C20H18FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)Cc2cc(ccc2)C)C1
InChI:   InChI=1/C20H18FN3O2S/c1-13-3-2-4-14(9-13)10-19(25)22-20-17-11-27(26)12-18(17)23-24(20)16-7-5-15(21)6-8-16/h2-9H,10-12H2,1H3,(H,22,25)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=135.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -5.15994  SlogP: 3.79609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872755  Sterimol/B1: 2.25565  Sterimol/B2: 5.08995  Sterimol/B3: 5.67206
  Sterimol/B4: 7.20703  Sterimol/L: 16.1422 
 
 Surface and Volume Properties
  Accessible surface: 623.72  Positive charged surface: 371.68  Negative charged surface: 252.04  Volume: 343.125
  Hydrophobic surface: 544.259  Hydrophilic surface: 79.461
 
 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.