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ASINEX-ZINC04911301

 MMsINC code: MMs00403789
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4c(n3)cccc4)N(C)C(=O)c2cc1C
InChI:   InChI=1/C16H14N4OS2/c1-9-7-10-14(23-9)19-16(20(2)15(10)21)22-8-13-17-11-5-3-4-6-12(11)18-13/h3-7H,8H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -5.43112  SlogP: 4.20572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388764  Sterimol/B1: 2.44368  Sterimol/B2: 3.88658  Sterimol/B3: 4.02416
  Sterimol/B4: 7.62953  Sterimol/L: 18.4887 
 
 Surface and Volume Properties
  Accessible surface: 585.854  Positive charged surface: 334.969  Negative charged surface: 250.884  Volume: 303.75
  Hydrophobic surface: 458.368  Hydrophilic surface: 127.486
 
 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.