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ASINEX-ZINC04736872

 MMsINC code: MMs00368449
Type: Neutral
Formula: C18H17FN4O3S
SMILES:   S(=O)(=O)(N)c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccc(F)cc2)C)cc1
InChI:   InChI=1/C18H17FN4O3S/c1-11(21-14-5-9-16(10-6-14)27(20,25)26)17-12(2)22-23(18(17)24)15-7-3-13(19)4-8-15/h3-10,21H,1-2H3,(H2,20,25,26)/b17-11-

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Potential Energy
Epot(MMFF94)=97.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -4.87593  SlogP: 2.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083716  Sterimol/B1: 2.0963  Sterimol/B2: 2.97675  Sterimol/B3: 4.89954
  Sterimol/B4: 8.91073  Sterimol/L: 17.342 
 
 Surface and Volume Properties
  Accessible surface: 614.019  Positive charged surface: 311.091  Negative charged surface: 302.928  Volume: 334.875
  Hydrophobic surface: 424.33  Hydrophilic surface: 189.689
 
 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


MMs00368450
ASINEX-ZINC04736872