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MMsINC code: MMs00236682

Type: Neutral
Formula: C₂₂H₁₈N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18N4OS/c27-20(26-13-11-15-6-1-4-10-19(15)26)14-28-22-16(7-5-12-23-22)21-24-17-8-2-3-9-18(17)25-21/h1-10,12H,11,13-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.113 kcal/mol

Physical Properties
Molecular Weight: 386.479 g/mol	logS: -6.63907	SlogP: 4.30627	Reactive groups: 0

Topological Properties
Globularity: 0.00502075	Sterimol/B1: 2.38001	Sterimol/B2: 2.38109	Sterimol/B3: 5.30262
Sterimol/B4: 6.80465	Sterimol/L: 18.5451

Surface and Volume Properties
Accessible surface: 643.339	Positive charged surface: 396.187	Negative charged surface: 247.152	Volume: 363.125
Hydrophobic surface: 553.461	Hydrophilic surface: 89.878

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.