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IFLAB-ZINC04105787

 MMsINC code: MMs02016188
Type: Neutral
Formula: C20H24FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)CCC2CCCCC2)C1
InChI:   InChI=1/C20H24FN3O2S/c21-15-7-9-16(10-8-15)24-20(17-12-27(26)13-18(17)23-24)22-19(25)11-6-14-4-2-1-3-5-14/h7-10,14H,1-6,11-13H2,(H,22,25)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=112.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -6.05506  SlogP: 4.6055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549542  Sterimol/B1: 2.87554  Sterimol/B2: 4.52264  Sterimol/B3: 5.07245
  Sterimol/B4: 9.11196  Sterimol/L: 16.4958 
 
 Surface and Volume Properties
  Accessible surface: 647.413  Positive charged surface: 428.432  Negative charged surface: 218.98  Volume: 358.125
  Hydrophobic surface: 561.784  Hydrophilic surface: 85.629
 
 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.