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ENAMINE-ZINC03293420

 MMsINC code: MMs01354547
Type: Neutral
Formula: C23H19Cl2N3O3S2
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1C(=O)Nc1sc2c(CCCCC2)c1C#N
InChI:   InChI=1/C23H19Cl2N3O3S2/c24-18-11-10-14(33(30,31)28-20-8-5-4-7-19(20)25)12-16(18)22(29)27-23-17(13-26)15-6-2-1-3-9-21(15)32-23/h4-5,7-8,10-12,28H,1-3,6,9H2,(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.461 g/mol  logS: -8.40526  SlogP: 6.24852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822981  Sterimol/B1: 2.48104  Sterimol/B2: 4.42418  Sterimol/B3: 4.56306
  Sterimol/B4: 9.29299  Sterimol/L: 17.5676 
 
 Surface and Volume Properties
  Accessible surface: 698.285  Positive charged surface: 330.078  Negative charged surface: 368.207  Volume: 429
  Hydrophobic surface: 552.948  Hydrophilic surface: 145.337
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.