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PUBCHEM-ZINC04766299

 MMsINC code: MMs03168379
Type: Neutral
Formula: C24H26ClN3O5S
SMILES:   Clc1ccc(cc1)Cn1cc(S(=O)(=O)CC(=O)N2CCN(CC2)C(OCC)=O)c2c1cccc
2
InChI:   InChI=1/C24H26ClN3O5S/c1-2-33-24(30)27-13-11-26(12-14-27)23(29)17-34(31,32)22-16-28(21-6-4-3-5-20(21)22)15-18-7-9-19(25)10-8-18/h3-10,16H,2,11-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.007 g/mol  logS: -4.8977  SlogP: 3.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125273  Sterimol/B1: 4.14923  Sterimol/B2: 4.54741  Sterimol/B3: 5.95215
  Sterimol/B4: 9.19042  Sterimol/L: 17.5346 
 
 Surface and Volume Properties
  Accessible surface: 790.814  Positive charged surface: 458.754  Negative charged surface: 327.44  Volume: 448.75
  Hydrophobic surface: 627.672  Hydrophilic surface: 163.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.