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IBS-ZINC02239737

 MMsINC code: MMs01812915
Type: Neutral
Formula: C23H23ClN2O5S
SMILES:   Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C
InChI:   InChI=1/C23H23ClN2O5S/c1-15-12-21-18(13-19(15)24)20(27)14-22(31-21)23(28)25-16-6-8-17(9-7-16)32(29,30)26-10-4-2-3-5-11-26/h6-9,12-14H,2-5,10-11H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.965 g/mol  logS: -6.54126  SlogP: 4.31082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.052635  Sterimol/B1: 2.53405  Sterimol/B2: 4.09212  Sterimol/B3: 5.08463
  Sterimol/B4: 7.56075  Sterimol/L: 20.1247 
 
 Surface and Volume Properties
  Accessible surface: 693.334  Positive charged surface: 386.71  Negative charged surface: 306.624  Volume: 411
  Hydrophobic surface: 552.139  Hydrophilic surface: 141.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.