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ASINEX-ZINC01355558

 MMsINC code: MMs00244101
Type: Neutral
Formula: C16H15FN4OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1[nH]c(cn1)-c1ccc(F)cc1)C
InChI:   InChI=1/C16H15FN4OS2/c1-9-10(2)24-16(19-9)21-14(22)8-23-15-18-7-13(20-15)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H,18,20)(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.453 g/mol  logS: -6.39698  SlogP: 4.01994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351794  Sterimol/B1: 2.19314  Sterimol/B2: 2.51237  Sterimol/B3: 2.51478
  Sterimol/B4: 6.03191  Sterimol/L: 21.5138 
 
 Surface and Volume Properties
  Accessible surface: 618.1  Positive charged surface: 342.928  Negative charged surface: 275.172  Volume: 319
  Hydrophobic surface: 475.581  Hydrophilic surface: 142.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.