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ASINEX-ZINC00812755

 MMsINC code: MMs00176228
Type: Neutral
Formula: C23H21N3O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O)-c1ccc(OCC)cc1
InChI:   InChI=1/C23H21N3O4S/c1-3-30-16-10-8-15(9-11-16)17-13-31-22-21(17)23(28)26(14-24-22)12-20(27)25-18-6-4-5-7-19(18)29-2/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -6.79753  SlogP: 4.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904691  Sterimol/B1: 2.30914  Sterimol/B2: 4.12473  Sterimol/B3: 4.65389
  Sterimol/B4: 12.2512  Sterimol/L: 15.6155 
 
 Surface and Volume Properties
  Accessible surface: 716.25  Positive charged surface: 453.634  Negative charged surface: 262.615  Volume: 399
  Hydrophobic surface: 589.862  Hydrophilic surface: 126.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.