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ENAMINE-ZINC03567868

 MMsINC code: MMs01512481
Type: Tautomer
Formula: C22H21Cl2N3O3S
SMILES:   Clc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc(Cl)c1
InChI:   InChI=1/C22H21Cl2N3O3S/c23-18-12-19(24)14-20(13-18)25-22(28)15-26-7-9-27(10-8-26)31(29,30)21-6-5-16-3-1-2-4-17(16)11-21/h1-6,11-14H,7-10,15H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.4 g/mol  logS: -6.68806  SlogP: 4.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929245  Sterimol/B1: 2.53378  Sterimol/B2: 3.46037  Sterimol/B3: 4.82419
  Sterimol/B4: 8.79741  Sterimol/L: 17.8355 
 
 Surface and Volume Properties
  Accessible surface: 714.845  Positive charged surface: 359.001  Negative charged surface: 347.958  Volume: 409.375
  Hydrophobic surface: 618.84  Hydrophilic surface: 96.005
 
 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: 1
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Parent related molecule:


MMs01512480
ENAMINE-ZINC03567868