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PUBCHEM-ZINC04229897

 MMsINC code: MMs03104428
Type: Neutral
Formula: C25H20ClN3O5S2
SMILES:   Clc1c2c(sc1C(Oc1ccccc1\C=N\NC(=O)CNS(=O)(=O)c1ccc(cc1)C)=O)c
ccc2
InChI:   InChI=1/C25H20ClN3O5S2/c1-16-10-12-18(13-11-16)36(32,33)28-15-22(30)29-27-14-17-6-2-4-8-20(17)34-25(31)24-23(26)19-7-3-5-9-21(19)35-24/h2-14,28H,15H2,1H3,(H,29,30)/b27-14+

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Potential Energy
Epot(MMFF94)=117.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.036 g/mol  logS: -8.37819  SlogP: 4.51092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931813  Sterimol/B1: 3.01917  Sterimol/B2: 3.83149  Sterimol/B3: 7.0555
  Sterimol/B4: 10.1525  Sterimol/L: 19.5238 
 
 Surface and Volume Properties
  Accessible surface: 791.607  Positive charged surface: 394.518  Negative charged surface: 393.994  Volume: 459.75
  Hydrophobic surface: 644.102  Hydrophilic surface: 147.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.