MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00426726

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1ccccc1CC)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-3-14-6-4-5-7-16(14)18(12-17(19)20)23(21,22)15-10-8-13(2)9-11-15/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5245 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.26775	SlogP: 2.83729	Reactive groups: 0

Topological Properties
Globularity: 0.102421	Sterimol/B1: 2.49172	Sterimol/B2: 4.26865	Sterimol/B3: 4.52167
Sterimol/B4: 7.38067	Sterimol/L: 15.2626

Surface and Volume Properties
Accessible surface: 540.356	Positive charged surface: 306.792	Negative charged surface: 233.564	Volume: 307.375
Hydrophobic surface: 398.187	Hydrophilic surface: 142.169

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00426727
ASINEX-ZINC04996226