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ENAMINE-ZINC03342963

 MMsINC code: MMs01384291
Type: Neutral
Formula: C24H15F3N4O2S
SMILES:   s1c2c(nc1NN\C=C/1\c3c(cccc3)C(=O)N(C\1=O)c1cc(ccc1)C(F)(F)F)
cccc2
InChI:   InChI=1/C24H15F3N4O2S/c25-24(26,27)14-6-5-7-15(12-14)31-21(32)17-9-2-1-8-16(17)18(22(31)33)13-28-30-23-29-19-10-3-4-11-20(19)34-23/h1-13,28H,(H,29,30)/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.47 g/mol  logS: -7.49067  SlogP: 5.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320603  Sterimol/B1: 2.75774  Sterimol/B2: 3.43174  Sterimol/B3: 5.14732
  Sterimol/B4: 8.26446  Sterimol/L: 20.7279 
 
 Surface and Volume Properties
  Accessible surface: 696.825  Positive charged surface: 303.056  Negative charged surface: 393.768  Volume: 399
  Hydrophobic surface: 475.183  Hydrophilic surface: 221.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.