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ENAMINE-ZINC03417031

 MMsINC code: MMs01429554
Type: Neutral
Formula: C20H13Cl2N3O3S2
SMILES:   Clc1sc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C20H13Cl2N3O3S2/c21-18-11-17(19(22)29-18)30(27,28)25-13-8-6-12(7-9-13)20(26)24-16-5-1-4-15-14(16)3-2-10-23-15/h1-11,25H,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.38 g/mol  logS: -7.3501  SlogP: 5.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943317  Sterimol/B1: 2.54085  Sterimol/B2: 4.36264  Sterimol/B3: 6.184
  Sterimol/B4: 7.49985  Sterimol/L: 17.5765 
 
 Surface and Volume Properties
  Accessible surface: 666.59  Positive charged surface: 264.597  Negative charged surface: 397.112  Volume: 381.125
  Hydrophobic surface: 537.407  Hydrophilic surface: 129.183
 
 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.