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MMsINC code: MMs00964967

Type: Tautomer
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCc1ccccc1OC)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C22H20N4O2S/c1-28-20-5-3-2-4-17(20)12-24-21(27)16-8-6-15(7-9-16)14-29-22-25-18-10-11-23-13-19(18)26-22/h2-11,13,23H,12,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.719 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -5.90189	SlogP: 4.6732	Reactive groups: 0

Topological Properties
Globularity: 0.0476549	Sterimol/B1: 2.12408	Sterimol/B2: 2.41403	Sterimol/B3: 6.18679
Sterimol/B4: 7.30604	Sterimol/L: 21.5288

Surface and Volume Properties
Accessible surface: 720.07	Positive charged surface: 424.427	Negative charged surface: 295.644	Volume: 380
Hydrophobic surface: 578.05	Hydrophilic surface: 142.02

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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Parent related molecule:

MMs00964966
CHEMDIV-ZINC04911669