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KEYORGANICS-ZINC01384266

 MMsINC code: MMs02095222
Type: Neutral
Formula: C23H16F4N4S
SMILES:   s1ccc(-n2c(ccc2C)C)c1-c1nn2c(N=C(C=C2C(F)(F)F)c2ccc(F)cc2)c1
InChI:   InChI=1/C23H16F4N4S/c1-13-3-4-14(2)30(13)19-9-10-32-22(19)18-12-21-28-17(15-5-7-16(24)8-6-15)11-20(23(25,26)27)31(21)29-18/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.467 g/mol  logS: -7.15351  SlogP: 7.11574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085866  Sterimol/B1: 2.11307  Sterimol/B2: 4.65903  Sterimol/B3: 6.31696
  Sterimol/B4: 7.19018  Sterimol/L: 17.546 
 
 Surface and Volume Properties
  Accessible surface: 647.528  Positive charged surface: 286.261  Negative charged surface: 361.267  Volume: 386.5
  Hydrophobic surface: 553.374  Hydrophilic surface: 94.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.