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ASINEX-ZINC00838964

 MMsINC code: MMs00187394
Type: Ionized
Formula: C24H24N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C(C)(C)C)=
C/c2occc2)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,(H4,25,26,27,28,29,30,31)/p-1/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.538 g/mol  logS: -7.88886  SlogP: 3.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395231  Sterimol/B1: 2.3696  Sterimol/B2: 5.04369  Sterimol/B3: 5.84425
  Sterimol/B4: 7.59768  Sterimol/L: 20.6897 
 
 Surface and Volume Properties
  Accessible surface: 760.879  Positive charged surface: 390.213  Negative charged surface: 370.666  Volume: 431
  Hydrophobic surface: 541.579  Hydrophilic surface: 219.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs00187393
ASINEX-ZINC00838964