MMsINC Database Search


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MMsINC code: MMs02288428

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(O)(=O)(=O)c1ccc(cc1)CN(CC)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c1-2-16(14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5274 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.45747	SlogP: 2.6605	Reactive groups: 0

Topological Properties
Globularity: 0.102001	Sterimol/B1: 2.36314	Sterimol/B2: 3.51297	Sterimol/B3: 3.71926
Sterimol/B4: 7.9706	Sterimol/L: 14.1494

Surface and Volume Properties
Accessible surface: 512.53	Positive charged surface: 266.918	Negative charged surface: 245.612	Volume: 271.875
Hydrophobic surface: 354.384	Hydrophilic surface: 158.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02288429
NCID-ZINC01648155