MMsINC Database Search


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MMsINC code: MMs00498389

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

s1cccc1C(=O)NC(CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO4S/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1368 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.36093	SlogP: 3.1881	Reactive groups: 0

Topological Properties
Globularity: 0.0620147	Sterimol/B1: 3.30161	Sterimol/B2: 3.67017	Sterimol/B3: 3.6711
Sterimol/B4: 8.55948	Sterimol/L: 16.721

Surface and Volume Properties
Accessible surface: 568.758	Positive charged surface: 315.987	Negative charged surface: 252.771	Volume: 291.5
Hydrophobic surface: 418.29	Hydrophilic surface: 150.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00498390
CHEMBLOCK-ZINC00106267