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ENAMINE-ZINC03237970

 MMsINC code: MMs01323120
Type: Neutral
Formula: C24H18N2O4S3
SMILES:   s1c2c3c(sc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1)cccc3
InChI:   InChI=1/C24H18N2O4S3/c1-30-17-10-6-16(7-11-17)26-33(28,29)18-12-8-15(9-13-18)25-24(27)22-14-21-23(32-22)19-4-2-3-5-20(19)31-21/h2-14,26H,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.616 g/mol  logS: -8.18967  SlogP: 6.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572951  Sterimol/B1: 2.53371  Sterimol/B2: 3.95974  Sterimol/B3: 4.45299
  Sterimol/B4: 10.0523  Sterimol/L: 20.8172 
 
 Surface and Volume Properties
  Accessible surface: 739.588  Positive charged surface: 378.345  Negative charged surface: 361.243  Volume: 425
  Hydrophobic surface: 607.736  Hydrophilic surface: 131.852
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.