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ASINEX-ZINC00801591

 MMsINC code: MMs00170436
Type: Tautomer
Formula: C23H20N2O4S
SMILES:   s1cccc1/C(/O)=C/1\C(N(Cc2ccncc2)C(=O)C\1=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H20N2O4S/c1-2-29-17-6-3-5-16(13-17)20-19(21(26)18-7-4-12-30-18)22(27)23(28)25(20)14-15-8-10-24-11-9-15/h3-13,20,26H,2,14H2,1H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.55662  SlogP: 4.5256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198337  Sterimol/B1: 3.31055  Sterimol/B2: 4.75068  Sterimol/B3: 6.09842
  Sterimol/B4: 9.72474  Sterimol/L: 16.1099 
 
 Surface and Volume Properties
  Accessible surface: 672.155  Positive charged surface: 413.999  Negative charged surface: 258.155  Volume: 385.875
  Hydrophobic surface: 532.25  Hydrophilic surface: 139.905
 
 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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Parent related molecule:


MMs00170434
ASINEX-ZINC00801591