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ASINEX-ZINC01165623

MMsINC code: MMs00229912

Type: Tautomer
Formula: C19H21N3O3S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1ccncc1
InChI:   InChI=1/C19H21N3O3S/c1-21(2)10-4-11-22-16(13-6-8-20-9-7-13)15(18(24)19(22)25)17(23)14-5-3-12-26-14/h3,5-9,12,16,23H,4,10-11H2,1-2H3/b17-15-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -2.51079  SlogP: 2.612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120304  Sterimol/B1: 3.33896  Sterimol/B2: 5.19187  Sterimol/B3: 5.36505
  Sterimol/B4: 5.53975  Sterimol/L: 14.8375 
 
 Surface and Volume Properties
  Accessible surface: 580.762  Positive charged surface: 408.25  Negative charged surface: 172.513  Volume: 348.25
  Hydrophobic surface: 444.225  Hydrophilic surface: 136.537
 
 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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MMs00229910
ASINEX-ZINC01165623