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ASINEX-ZINC00838964

 MMsINC code: MMs00187393
Type: Neutral
Formula: C24H25N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C(C)(C)C)=C/c2oc
cc2)cc1
InChI:   InChI=1/C24H25N3O5S/c1-24(2,3)17-8-6-16(7-9-17)22(28)27-21(15-19-5-4-14-32-19)23(29)26-18-10-12-20(13-11-18)33(25,30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H2,25,30,31)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.546 g/mol  logS: -7.86447  SlogP: 3.6341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349889  Sterimol/B1: 2.58877  Sterimol/B2: 4.82033  Sterimol/B3: 4.88772
  Sterimol/B4: 8.98087  Sterimol/L: 19.5552 
 
 Surface and Volume Properties
  Accessible surface: 748.51  Positive charged surface: 411.467  Negative charged surface: 337.043  Volume: 424.125
  Hydrophobic surface: 504.909  Hydrophilic surface: 243.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00187394
ASINEX-ZINC00838964