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ASINEX-ZINC00803876

 MMsINC code: MMs00171582
Type: Neutral
Formula: C21H18N4O3S
SMILES:   s1c2nc(ccc2c(N)c1C(=O)Nc1cc(OC)c(OC)cc1)-c1ccncc1
InChI:   InChI=1/C21H18N4O3S/c1-27-16-6-3-13(11-17(16)28-2)24-20(26)19-18(22)14-4-5-15(25-21(14)29-19)12-7-9-23-10-8-12/h3-11H,22H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -5.47326  SlogP: 4.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154873  Sterimol/B1: 2.49432  Sterimol/B2: 3.39263  Sterimol/B3: 4.09732
  Sterimol/B4: 7.0602  Sterimol/L: 21.6203 
 
 Surface and Volume Properties
  Accessible surface: 663.682  Positive charged surface: 447.174  Negative charged surface: 206.273  Volume: 366
  Hydrophobic surface: 531.505  Hydrophilic surface: 132.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.