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PUBCHEM-ZINC01050593

 MMsINC code: MMs02761091
Type: Neutral
Formula: C24H25ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)NC(C)c2ccccc2)ccc1OCC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C24H25ClN2O4S/c1-17-8-10-19(11-9-17)15-26-24(28)16-31-23-13-12-21(14-22(23)25)32(29,30)27-18(2)20-6-4-3-5-7-20/h3-14,18,27H,15-16H2,1-2H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.993 g/mol  logS: -6.51703  SlogP: 4.74502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543115  Sterimol/B1: 3.40895  Sterimol/B2: 4.96512  Sterimol/B3: 6.27477
  Sterimol/B4: 6.42373  Sterimol/L: 21.4813 
 
 Surface and Volume Properties
  Accessible surface: 781.292  Positive charged surface: 411.762  Negative charged surface: 369.53  Volume: 431.25
  Hydrophobic surface: 633.265  Hydrophilic surface: 148.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.