MMsINC Database Search


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MMsINC code: MMs00280930

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

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

InChI:

InChI=1/C16H17NO5S/c1-12-3-9-15(10-4-12)23(20,21)17(11-16(18)19)13-5-7-14(22-2)8-6-13/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8417 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.64244	SlogP: 2.28352	Reactive groups: 0

Topological Properties
Globularity: 0.123075	Sterimol/B1: 2.77084	Sterimol/B2: 2.83541	Sterimol/B3: 4.84782
Sterimol/B4: 8.90391	Sterimol/L: 14.7577

Surface and Volume Properties
Accessible surface: 549.75	Positive charged surface: 334.431	Negative charged surface: 215.319	Volume: 297.375
Hydrophobic surface: 405.006	Hydrophilic surface: 144.744

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00280931
ASINEX-ZINC02907740