MMsINC Database Search


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MMsINC code: MMs01977696

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO4S/c1-21-12-8-6-11(7-9-12)17-15(18)10-22-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.958 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -4.42249	SlogP: 3.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0123129	Sterimol/B1: 2.54157	Sterimol/B2: 3.16748	Sterimol/B3: 4.84238
Sterimol/B4: 4.84819	Sterimol/L: 18.6272

Surface and Volume Properties
Accessible surface: 558.268	Positive charged surface: 344.836	Negative charged surface: 213.432	Volume: 287.875
Hydrophobic surface: 394.147	Hydrophilic surface: 164.121

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs01977697
IFLAB-ZINC00240049