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ENAMINE-ZINC03539010

 MMsINC code: MMs01497725
Type: Tautomer
Formula: C22H21ClFN3O3S
SMILES:   Clc1cc(F)c(NC(=O)CN2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc1
InChI:   InChI=1/C22H21ClFN3O3S/c23-18-6-8-21(20(24)14-18)25-22(28)15-26-9-11-27(12-10-26)31(29,30)19-7-5-16-3-1-2-4-17(16)13-19/h1-8,13-14H,9-12,15H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.945 g/mol  logS: -6.24875  SlogP: 3.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450232  Sterimol/B1: 2.69435  Sterimol/B2: 3.69705  Sterimol/B3: 5.16266
  Sterimol/B4: 7.47659  Sterimol/L: 19.9773 
 
 Surface and Volume Properties
  Accessible surface: 709.795  Positive charged surface: 372.64  Negative charged surface: 326.084  Volume: 398
  Hydrophobic surface: 621.322  Hydrophilic surface: 88.473
 
 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:


MMs01497724
ENAMINE-ZINC03539010