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CHEMDIV-ZINC03046852

 MMsINC code: MMs00907787
Type: Neutral
Formula: C23H25ClN2O4S
SMILES:   Clc1ccc(cc1)CCNC(=O)c1oc2c(cc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChI:   InChI=1/C23H25ClN2O4S/c1-16-20-15-19(31(28,29)26-13-3-2-4-14-26)9-10-21(20)30-22(16)23(27)25-12-11-17-5-7-18(24)8-6-17/h5-10,15H,2-4,11-14H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.982 g/mol  logS: -6.5211  SlogP: 4.54169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433344  Sterimol/B1: 1.969  Sterimol/B2: 3.02242  Sterimol/B3: 5.37879
  Sterimol/B4: 7.23116  Sterimol/L: 23.8545 
 
 Surface and Volume Properties
  Accessible surface: 742.04  Positive charged surface: 433.213  Negative charged surface: 302.9  Volume: 417.25
  Hydrophobic surface: 640.594  Hydrophilic surface: 101.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.