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IBS-ZINC02239781

 MMsINC code: MMs01812923
Type: Neutral
Formula: C24H19ClN2O5S
SMILES:   Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
C
InChI:   InChI=1/C24H19ClN2O5S/c1-15-12-22-19(13-20(15)25)21(28)14-23(32-22)24(29)26-16-8-10-18(11-9-16)33(30,31)27(2)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.944 g/mol  logS: -7.4092  SlogP: 4.57122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255654  Sterimol/B1: 3.10278  Sterimol/B2: 3.73886  Sterimol/B3: 4.0527
  Sterimol/B4: 7.3709  Sterimol/L: 21.7775 
 
 Surface and Volume Properties
  Accessible surface: 722.428  Positive charged surface: 360.578  Negative charged surface: 361.85  Volume: 415.5
  Hydrophobic surface: 582.41  Hydrophilic surface: 140.018
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.