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ENAMINE-ZINC03410093

 MMsINC code: MMs01425141
Type: Tautomer
Formula: C22H20N4S
SMILES:   S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NCCc1ccccc1
InChI:   InChI=1/C22H20N4S/c27-22(23-15-14-16-6-2-1-3-7-16)24-18-12-10-17(11-13-18)21-25-19-8-4-5-9-20(19)26-21/h1-13H,14-15H2,(H,25,26)(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.496 g/mol  logS: -7.57956  SlogP: 4.75897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221477  Sterimol/B1: 2.8388  Sterimol/B2: 3.28988  Sterimol/B3: 4.1315
  Sterimol/B4: 6.42499  Sterimol/L: 22.4343 
 
 Surface and Volume Properties
  Accessible surface: 676.349  Positive charged surface: 383.266  Negative charged surface: 293.083  Volume: 363.75
  Hydrophobic surface: 550.932  Hydrophilic surface: 125.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs01425140
ENAMINE-ZINC03410093