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ASINEX-ZINC04736890

MMsINC code: MMs00368484

Type: Ionized
Formula: C20H21N4O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccccc2)CCC
)cc1
InChI:   InChI=1/C20H22N4O3S/c1-3-7-18-19(20(25)24(23-18)16-8-5-4-6-9-16)14(2)22-15-10-12-17(13-11-15)28(21,26)27/h4-6,8-13H,3,7H2,1-2H3,(H3,21,22,23,25,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.6956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -5.32233  SlogP: 3.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283624  Sterimol/B1: 1.969  Sterimol/B2: 3.20925  Sterimol/B3: 3.26045
  Sterimol/B4: 11.4866  Sterimol/L: 18.5849 
 
 Surface and Volume Properties
  Accessible surface: 669.786  Positive charged surface: 353.344  Negative charged surface: 316.442  Volume: 365.5
  Hydrophobic surface: 501.051  Hydrophilic surface: 168.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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MMs00368483
ASINEX-ZINC04736890