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CHEMDIV-ZINC02939329

 MMsINC code: MMs00894581
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C20H23ClN2O4S/c1-2-27-18-7-3-16(4-8-18)20(24)15-22-11-13-23(14-12-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.5563  SlogP: 2.9279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270768  Sterimol/B1: 3.81764  Sterimol/B2: 3.90971  Sterimol/B3: 4.34954
  Sterimol/B4: 4.52723  Sterimol/L: 22.9174 
 
 Surface and Volume Properties
  Accessible surface: 686.792  Positive charged surface: 395.88  Negative charged surface: 290.912  Volume: 377
  Hydrophobic surface: 575.109  Hydrophilic surface: 111.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs00894582
CHEMDIV-ZINC02939329