MMsINC Database Search


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MMsINC code: MMs02094799

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

s1cccc1-c1nc(ncc1)-c1ccc(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C20H19N3O3S/c24-19(23-9-11-25-12-10-23)14-26-16-5-3-15(4-6-16)20-21-8-7-17(22-20)18-2-1-13-27-18/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5039 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.39957	SlogP: 3.1097	Reactive groups: 0

Topological Properties
Globularity: 0.0114601	Sterimol/B1: 2.48667	Sterimol/B2: 2.81981	Sterimol/B3: 3.20364
Sterimol/B4: 8.81294	Sterimol/L: 19.8346

Surface and Volume Properties
Accessible surface: 649.567	Positive charged surface: 402.883	Negative charged surface: 241.12	Volume: 353.25
Hydrophobic surface: 565.202	Hydrophilic surface: 84.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.