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IFLAB-ZINC04941686

 MMsINC code: MMs02068846
Type: Neutral
Formula: C19H20FN5O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)N2CCC(CC2)C(=O)N)C1
InChI:   InChI=1/C19H20FN5O3S/c20-12-1-3-13(4-2-12)25-17(14-9-29-10-15(14)23-25)22-18(27)19(28)24-7-5-11(6-8-24)16(21)26/h1-4,11H,5-10H2,(H2,21,26)(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.24188  SlogP: 1.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117188  Sterimol/B1: 3.0965  Sterimol/B2: 4.10702  Sterimol/B3: 4.6199
  Sterimol/B4: 8.47475  Sterimol/L: 15.5649 
 
 Surface and Volume Properties
  Accessible surface: 637.51  Positive charged surface: 375.853  Negative charged surface: 261.657  Volume: 359.125
  Hydrophobic surface: 406.369  Hydrophilic surface: 231.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.