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PUBCHEM-ZINC00538557

 MMsINC code: MMs02700752
Type: Neutral
Formula: C19H12F3N3O3S
SMILES:   s1c2c(nc1CN1N=C(c3c(cccc3)C1=O)CC(O)=O)cc(cc2)C(F)(F)F
InChI:   InChI=1/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.383 g/mol  logS: -5.3046  SlogP: 4.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112857  Sterimol/B1: 2.20111  Sterimol/B2: 4.00443  Sterimol/B3: 6.16171
  Sterimol/B4: 7.54218  Sterimol/L: 16.0955 
 
 Surface and Volume Properties
  Accessible surface: 615.349  Positive charged surface: 294.546  Negative charged surface: 320.803  Volume: 334.375
  Hydrophobic surface: 363.991  Hydrophilic surface: 251.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.