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ASINEX-ZINC04736890

 MMsINC code: MMs00368483
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N)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/h4-6,8-13,22H,3,7H2,1-2H3,(H2,21,26,27)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -5.29794  SlogP: 3.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927423  Sterimol/B1: 1.969  Sterimol/B2: 3.28343  Sterimol/B3: 4.71415
  Sterimol/B4: 11.5312  Sterimol/L: 17.2751 
 
 Surface and Volume Properties
  Accessible surface: 669.648  Positive charged surface: 383.79  Negative charged surface: 285.858  Volume: 366.125
  Hydrophobic surface: 461.793  Hydrophilic surface: 207.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00368484
ASINEX-ZINC04736890