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PUBCHEM-ZINC00918288

 MMsINC code: MMs02742974
Type: Neutral
Formula: C19H13F3N4O2S
SMILES:   S(C)c1ccccc1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)c1
InChI:   InChI=1/C19H13F3N4O2S/c1-29-15-7-3-2-5-11(15)24-18(27)13-10-17-23-12(14-6-4-8-28-14)9-16(19(20,21)22)26(17)25-13/h2-10H,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=94.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.399 g/mol  logS: -6.94881  SlogP: 5.4078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133257  Sterimol/B1: 2.28465  Sterimol/B2: 2.81544  Sterimol/B3: 4.17714
  Sterimol/B4: 7.5086  Sterimol/L: 19.3841 
 
 Surface and Volume Properties
  Accessible surface: 648.063  Positive charged surface: 269.108  Negative charged surface: 378.955  Volume: 342.375
  Hydrophobic surface: 439.162  Hydrophilic surface: 208.901
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.