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IFLAB-ZINC02722933

 MMsINC code: MMs02002231
Type: Neutral
Formula: C19H12F3N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C19H12F3N3O3S/c1-10-3-2-8-25-15(10)24-17-13(18(25)27)9-14(29-17)16(26)23-11-4-6-12(7-5-11)28-19(20,21)22/h2-9H,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=92.3331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.383 g/mol  logS: -6.30689  SlogP: 5.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00957623  Sterimol/B1: 1.99237  Sterimol/B2: 2.56991  Sterimol/B3: 3.52242
  Sterimol/B4: 7.11192  Sterimol/L: 20.9046 
 
 Surface and Volume Properties
  Accessible surface: 625.19  Positive charged surface: 259.874  Negative charged surface: 365.316  Volume: 332.875
  Hydrophobic surface: 417.29  Hydrophilic surface: 207.9
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.