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ASINEX-ZINC00861859

 MMsINC code: MMs00197552
Type: Neutral
Formula: C23H20N2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1ccc(O)c
c1
InChI:   InChI=1/C23H20N2O4S/c1-3-29-22(28)19-14(2)24-23-25(20(19)16-7-5-4-6-8-16)21(27)18(30-23)13-15-9-11-17(26)12-10-15/h4-13,20,26H,3H2,1-2H3/b18-13-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -5.95793  SlogP: 4.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751045  Sterimol/B1: 2.50805  Sterimol/B2: 4.44507  Sterimol/B3: 6.29657
  Sterimol/B4: 6.95493  Sterimol/L: 19.1999 
 
 Surface and Volume Properties
  Accessible surface: 664.826  Positive charged surface: 391.029  Negative charged surface: 273.797  Volume: 387.375
  Hydrophobic surface: 495.335  Hydrophilic surface: 169.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.