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ASINEX-ZINC04662686

 MMsINC code: MMs00358324
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C20H20N4O3S/c1-15(16-6-3-2-4-7-16)14-19(25)23-17-8-10-18(11-9-17)28(26,27)24-20-21-12-5-13-22-20/h2-13,15H,14H2,1H3,(H,23,25)(H,21,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.97992  SlogP: 3.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453765  Sterimol/B1: 2.3183  Sterimol/B2: 3.92486  Sterimol/B3: 4.92453
  Sterimol/B4: 6.74593  Sterimol/L: 19.0443 
 
 Surface and Volume Properties
  Accessible surface: 650.652  Positive charged surface: 394.837  Negative charged surface: 255.815  Volume: 361
  Hydrophobic surface: 483.393  Hydrophilic surface: 167.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.