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IBS-ZINC02331558

 MMsINC code: MMs01834618
Type: Neutral
Formula: C23H23ClN2O6S
SMILES:   Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N3CC(OC(C3)C)C)cc2)c
c1C
InChI:   InChI=1/C23H23ClN2O6S/c1-13-8-21-18(9-19(13)24)20(27)10-22(32-21)23(28)25-16-4-6-17(7-5-16)33(29,30)26-11-14(2)31-15(3)12-26/h4-10,14-15H,11-12H2,1-3H3,(H,25,28)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.964 g/mol  logS: -6.53124  SlogP: 3.54402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049934  Sterimol/B1: 2.85877  Sterimol/B2: 3.94747  Sterimol/B3: 5.09094
  Sterimol/B4: 7.48654  Sterimol/L: 20.4501 
 
 Surface and Volume Properties
  Accessible surface: 726.342  Positive charged surface: 402.535  Negative charged surface: 323.807  Volume: 423.25
  Hydrophobic surface: 533.942  Hydrophilic surface: 192.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.