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MMsINC code: MMs01695062

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cc(cc1)CC(=O)N(CC=1NC(=O)c2c(N=1)cccc2)CCOC

InChI:

InChI=1/C18H19N3O3S/c1-24-8-7-21(17(22)10-13-6-9-25-12-13)11-16-19-15-5-3-2-4-14(15)18(23)20-16/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4164 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.88379	SlogP: 2.23917	Reactive groups: 0

Topological Properties
Globularity: 0.127344	Sterimol/B1: 2.35432	Sterimol/B2: 3.28519	Sterimol/B3: 4.40847
Sterimol/B4: 9.25877	Sterimol/L: 15.1333

Surface and Volume Properties
Accessible surface: 592.479	Positive charged surface: 367.706	Negative charged surface: 224.773	Volume: 331.375
Hydrophobic surface: 492.842	Hydrophilic surface: 99.637

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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Ions/Tautomers related molecules: no related molecules available.