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IBS-ZINC02349939

 MMsINC code: MMs01840006
Type: Neutral
Formula: C23H23ClN2O5S
SMILES:   Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N3CC(CCC3)C)cc2)cc1C
InChI:   InChI=1/C23H23ClN2O5S/c1-14-4-3-9-26(13-14)32(29,30)17-7-5-16(6-8-17)25-23(28)22-12-20(27)18-11-19(24)15(2)10-21(18)31-22/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,25,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.965 g/mol  logS: -6.54126  SlogP: 4.16672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670763  Sterimol/B1: 2.16562  Sterimol/B2: 4.89259  Sterimol/B3: 5.30065
  Sterimol/B4: 7.6072  Sterimol/L: 20.3118 
 
 Surface and Volume Properties
  Accessible surface: 723.727  Positive charged surface: 402.822  Negative charged surface: 320.905  Volume: 415
  Hydrophobic surface: 558.219  Hydrophilic surface: 165.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.