MMsINC Database Search


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MMsINC code: MMs01658817

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2[nH]c(nc2cc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C19H21N3O4S/c1-25-15-4-2-14(3-5-15)12-19-20-17-7-6-16(13-18(17)21-19)27(23,24)22-8-10-26-11-9-22/h2-7,13H,8-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9908 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.69475	SlogP: 2.18317	Reactive groups: 0

Topological Properties
Globularity: 0.0562953	Sterimol/B1: 2.68334	Sterimol/B2: 3.16346	Sterimol/B3: 5.15039
Sterimol/B4: 5.79362	Sterimol/L: 19.5377

Surface and Volume Properties
Accessible surface: 646.293	Positive charged surface: 450.59	Negative charged surface: 195.703	Volume: 348.625
Hydrophobic surface: 531.353	Hydrophilic surface: 114.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.