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ASINEX-ZINC00826760

 MMsINC code: MMs00183361
Type: Neutral
Formula: C25H23BrN2O6S
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(cc2)C)
ccc1
InChI:   InChI=1/C25H23BrN2O6S/c1-17-5-6-19(15-23(17)35(31,32)28-11-13-33-14-12-28)25(30)34-22-4-2-3-21(16-22)27-24(29)18-7-9-20(26)10-8-18/h2-10,15-16H,11-14H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.437 g/mol  logS: -6.92483  SlogP: 4.24992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448017  Sterimol/B1: 3.09358  Sterimol/B2: 3.65063  Sterimol/B3: 5.86458
  Sterimol/B4: 8.46987  Sterimol/L: 23.4276 
 
 Surface and Volume Properties
  Accessible surface: 790.083  Positive charged surface: 414.594  Negative charged surface: 375.488  Volume: 458.125
  Hydrophobic surface: 659.065  Hydrophilic surface: 131.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.