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ENAMINE-ZINC02633050

 MMsINC code: MMs01263621
Type: Tautomer
Formula: C20H19ClN4O3S2
SMILES:   Clc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)N2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C20H19ClN4O3S2/c21-17-8-9-19(29-17)30(27,28)23-16-6-4-15(5-7-16)20(26)25-13-11-24(12-14-25)18-3-1-2-10-22-18/h1-10,23H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.982 g/mol  logS: -5.02113  SlogP: 3.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511505  Sterimol/B1: 3.12664  Sterimol/B2: 4.60475  Sterimol/B3: 4.71859
  Sterimol/B4: 4.98696  Sterimol/L: 20.7531 
 
 Surface and Volume Properties
  Accessible surface: 686.715  Positive charged surface: 365.322  Negative charged surface: 321.393  Volume: 390.125
  Hydrophobic surface: 550.108  Hydrophilic surface: 136.607
 
 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:


MMs01263620
ENAMINE-ZINC02633050