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ASINEX-ZINC00928937

 MMsINC code: MMs00223779
Type: Neutral
Formula: C17H14N4OS3
SMILES:   s1c2ncnc(SCC(=O)Nc3sc4c(n3)cccc4)c2c(C)c1C
InChI:   InChI=1/C17H14N4OS3/c1-9-10(2)24-16-14(9)15(18-8-19-16)23-7-13(22)21-17-20-11-5-3-4-6-12(11)25-17/h3-6,8H,7H2,1-2H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.524 g/mol  logS: -7.64247  SlogP: 4.64864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00449516  Sterimol/B1: 2.51234  Sterimol/B2: 2.52436  Sterimol/B3: 2.55797
  Sterimol/B4: 7.75964  Sterimol/L: 19.8141 
 
 Surface and Volume Properties
  Accessible surface: 615.113  Positive charged surface: 341.303  Negative charged surface: 269.071  Volume: 335.375
  Hydrophobic surface: 445.323  Hydrophilic surface: 169.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.