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ENAMINE-ZINC03400165

MMsINC code: MMs01419543

Type: Neutral
Formula: C17H13FN4OS2
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1sccn1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C17H13FN4OS2/c1-10-13-8-14(15(23)20-17-19-6-7-24-17)25-16(13)22(21-10)9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,20,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.448 g/mol  logS: -5.95041  SlogP: 4.56882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532133  Sterimol/B1: 2.24106  Sterimol/B2: 3.00651  Sterimol/B3: 4.50533
  Sterimol/B4: 9.55388  Sterimol/L: 17.6633 
 
 Surface and Volume Properties
  Accessible surface: 597.133  Positive charged surface: 308.477  Negative charged surface: 282.979  Volume: 320.625
  Hydrophobic surface: 502.828  Hydrophilic surface: 94.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.