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ASINEX-ZINC00674641

 MMsINC code: MMs00147887
Type: Neutral
Formula: C18H13F5N4OS
SMILES:   s1cccc1C1Nc2n(ncc2C(=O)Nc2ccc(F)cc2F)C(C1)C(F)(F)F
InChI:   InChI=1/C18H13F5N4OS/c19-9-3-4-12(11(20)6-9)26-17(28)10-8-24-27-15(18(21,22)23)7-13(25-16(10)27)14-2-1-5-29-14/h1-6,8,13,15,25H,7H2,(H,26,28)/t13-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.385 g/mol  logS: -5.39077  SlogP: 5.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461191  Sterimol/B1: 2.71114  Sterimol/B2: 2.93563  Sterimol/B3: 4.04867
  Sterimol/B4: 9.55462  Sterimol/L: 15.4792 
 
 Surface and Volume Properties
  Accessible surface: 613.74  Positive charged surface: 267.063  Negative charged surface: 346.677  Volume: 332
  Hydrophobic surface: 467.518  Hydrophilic surface: 146.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.