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PUBCHEM-ZINC02795271

 MMsINC code: MMs02928574
Type: Neutral
Formula: C21H17F2N5O2S
SMILES:   s1c2nc(cc(c2c(NC(=O)c2n(ncc2)CC)c1C(=O)N)-c1ccccc1)C(F)F
InChI:   InChI=1/C21H17F2N5O2S/c1-2-28-14(8-9-25-28)20(30)27-16-15-12(11-6-4-3-5-7-11)10-13(18(22)23)26-21(15)31-17(16)19(24)29/h3-10,18H,2H2,1H3,(H2,24,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=684.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.462 g/mol  logS: -6.65785  SlogP: 4.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877163  Sterimol/B1: 3.39138  Sterimol/B2: 3.93785  Sterimol/B3: 5.42555
  Sterimol/B4: 7.27281  Sterimol/L: 14.3692 
 
 Surface and Volume Properties
  Accessible surface: 583.212  Positive charged surface: 345.243  Negative charged surface: 233.211  Volume: 360.625
  Hydrophobic surface: 364.349  Hydrophilic surface: 218.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.