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PUBCHEM-ZINC02059781

 MMsINC code: MMs02867601
Type: Neutral
Formula: C24H22Cl3N3O4S
SMILES:   ClC(Cl)(Cl)C(Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(OCC)=O)NC(=O)c1ccc
cc1
InChI:   InChI=1/C24H22Cl3N3O4S/c1-3-34-22(33)17-14(2)18(20(32)28-16-12-8-5-9-13-16)35-21(17)30-23(24(25,26)27)29-19(31)15-10-6-4-7-11-15/h4-13,23,30H,3H2,1-2H3,(H,28,32)(H,29,31)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=122.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.882 g/mol  logS: -8.36763  SlogP: 6.44362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168555  Sterimol/B1: 2.32154  Sterimol/B2: 2.41208  Sterimol/B3: 8.75387
  Sterimol/B4: 11.8292  Sterimol/L: 18.3207 
 
 Surface and Volume Properties
  Accessible surface: 827.88  Positive charged surface: 375.839  Negative charged surface: 452.041  Volume: 472.5
  Hydrophobic surface: 569.375  Hydrophilic surface: 258.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.