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ASINEX-ZINC00267881

 MMsINC code: MMs00103644
Type: Neutral
Formula: C18H16N4OS
SMILES:   S(CC(=O)N1c2c(CCc3c1cccc3)cccc2)c1[nH]ncn1
InChI:   InChI=1/C18H16N4OS/c23-17(11-24-18-19-12-20-21-18)22-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)22/h1-8,12H,9-11H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -5.53972  SlogP: 3.36024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124999  Sterimol/B1: 2.51055  Sterimol/B2: 3.29984  Sterimol/B3: 4.73692
  Sterimol/B4: 8.46694  Sterimol/L: 15.5599 
 
 Surface and Volume Properties
  Accessible surface: 558.514  Positive charged surface: 330.71  Negative charged surface: 227.803  Volume: 309.125
  Hydrophobic surface: 383.83  Hydrophilic surface: 174.684
 
 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.