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PUBCHEM-ZINC01068347

 MMsINC code: MMs02763623
Type: Neutral
Formula: C24H20ClN3O3S
SMILES:   Clc1ccccc1-c1nc2c(cccc2C)c(c1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C24H20ClN3O3S/c1-15-5-4-7-18-20(13-22(28-23(15)18)19-6-2-3-8-21(19)25)24(29)27-14-16-9-11-17(12-10-16)32(26,30)31/h2-13H,14H2,1H3,(H,27,29)(H2,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.961 g/mol  logS: -7.404  SlogP: 4.70742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446204  Sterimol/B1: 3.67563  Sterimol/B2: 3.98374  Sterimol/B3: 5.64208
  Sterimol/B4: 8.34176  Sterimol/L: 19.2639 
 
 Surface and Volume Properties
  Accessible surface: 730.573  Positive charged surface: 368.763  Negative charged surface: 353.336  Volume: 412
  Hydrophobic surface: 550.225  Hydrophilic surface: 180.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02763624
PUBCHEM-ZINC01068347