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CHEMDIV-ZINC03048015

 MMsINC code: MMs00908000
Type: Neutral
Formula: C22H23ClN2O4S
SMILES:   Clc1cc(NC(=O)c2oc3c(cc(S(=O)(=O)N4CCCCC4)cc3)c2C)c(cc1)C
InChI:   InChI=1/C22H23ClN2O4S/c1-14-6-7-16(23)12-19(14)24-22(26)21-15(2)18-13-17(8-9-20(18)29-21)30(27,28)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.955 g/mol  logS: -6.67606  SlogP: 5.12994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433062  Sterimol/B1: 2.12975  Sterimol/B2: 3.05968  Sterimol/B3: 5.26067
  Sterimol/B4: 7.55822  Sterimol/L: 20.4329 
 
 Surface and Volume Properties
  Accessible surface: 703.753  Positive charged surface: 400.02  Negative charged surface: 297.616  Volume: 396.875
  Hydrophobic surface: 617.703  Hydrophilic surface: 86.05
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.