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IFLAB-ZINC04941739

 MMsINC code: MMs02068896
Type: Neutral
Formula: C19H20FN5O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)N2CCN(CC2)C(=O)C)C1
InChI:   InChI=1/C19H20FN5O3S/c1-12(26)23-6-8-24(9-7-23)19(28)18(27)21-17-15-10-29-11-16(15)22-25(17)14-4-2-13(20)3-5-14/h2-5H,6-11H2,1H3,(H,21,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -3.87724  SlogP: 1.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15674  Sterimol/B1: 2.09736  Sterimol/B2: 6.37533  Sterimol/B3: 6.76146
  Sterimol/B4: 7.36047  Sterimol/L: 15.5869 
 
 Surface and Volume Properties
  Accessible surface: 652.583  Positive charged surface: 387.677  Negative charged surface: 264.907  Volume: 360.375
  Hydrophobic surface: 482.201  Hydrophilic surface: 170.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.