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ASINEX-ZINC01223748

 MMsINC code: MMs00232487
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1Cc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C22H20N4O3S/c27-19-11-5-4-10-18(19)21-24-25-22(26(21)14-16-7-2-1-3-8-16)30-15-20(28)23-13-17-9-6-12-29-17/h1-12,27H,13-15H2,(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -7.28418  SlogP: 4.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372835  Sterimol/B1: 2.3188  Sterimol/B2: 2.33816  Sterimol/B3: 4.91188
  Sterimol/B4: 9.87641  Sterimol/L: 20.1852 
 
 Surface and Volume Properties
  Accessible surface: 686.005  Positive charged surface: 384.902  Negative charged surface: 301.103  Volume: 387
  Hydrophobic surface: 515.468  Hydrophilic surface: 170.537
 
 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.