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ASINEX-ZINC00051752

 MMsINC code: MMs00065310
Type: Neutral
Formula: C16H12N4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C16H12N4OS2/c21-14(20-16-19-12-7-3-4-8-13(12)23-16)9-22-15-17-10-5-1-2-6-11(10)18-15/h1-8H,9H2,(H,17,18)(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.431 g/mol  logS: -6.711  SlogP: 3.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00147627  Sterimol/B1: 2.37477  Sterimol/B2: 2.37533  Sterimol/B3: 3.91769
  Sterimol/B4: 4.12857  Sterimol/L: 20.4328 
 
 Surface and Volume Properties
  Accessible surface: 583.376  Positive charged surface: 315.211  Negative charged surface: 268.165  Volume: 298.75
  Hydrophobic surface: 409.348  Hydrophilic surface: 174.028
 
 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.