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ASINEX-ZINC04999668

 MMsINC code: MMs00428618
Type: Tautomer
Formula: C21H23N3O4S
SMILES:   s1cccc1CC\N=C(\C)/C1/C(/NN(C1=O)c1ccc(OC)cc1)=C\C(OC)=O
InChI:   InChI=1/C21H23N3O4S/c1-14(22-11-10-17-5-4-12-29-17)20-18(13-19(25)28-3)23-24(21(20)26)15-6-8-16(27-2)9-7-15/h4-9,12-13,20,23H,10-11H2,1-3H3/b18-13+,22-14-/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.18303  SlogP: 2.98457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873264  Sterimol/B1: 2.47884  Sterimol/B2: 4.12555  Sterimol/B3: 5.65114
  Sterimol/B4: 9.10496  Sterimol/L: 16.9115 
 
 Surface and Volume Properties
  Accessible surface: 680.259  Positive charged surface: 436.843  Negative charged surface: 243.416  Volume: 386.25
  Hydrophobic surface: 613.262  Hydrophilic surface: 66.997
 
 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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Parent related molecule:


MMs00428617
ASINEX-ZINC04999668