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PUBCHEM-ZINC04766321

 MMsINC code: MMs03168380
Type: Neutral
Formula: C24H26ClN3O5S
SMILES:   Clc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2CCN(CC2)C(OCC)=O)c2c1cccc2
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(21-10-6-4-8-19(21)22)15-18-7-3-5-9-20(18)25/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)=75.898 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: 0.0608618  Sterimol/B1: 2.7883  Sterimol/B2: 2.90368  Sterimol/B3: 6.18975
  Sterimol/B4: 7.2945  Sterimol/L: 22.008 
 
 Surface and Volume Properties
  Accessible surface: 781.491  Positive charged surface: 463.104  Negative charged surface: 313.414  Volume: 447.625
  Hydrophobic surface: 619.623  Hydrophilic surface: 161.868
 
 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.