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MMsINC code: MMs00487775

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

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

InChI:

InChI=1/C15H15NO4S/c1-20-11-6-4-10(5-7-11)12(9-14(17)18)16-15(19)13-3-2-8-21-13/h2-8,12H,9H2,1H3,(H,16,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5908 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.03372	SlogP: 2.798	Reactive groups: 0

Topological Properties
Globularity: 0.0776984	Sterimol/B1: 2.25634	Sterimol/B2: 3.16424	Sterimol/B3: 3.80467
Sterimol/B4: 8.66824	Sterimol/L: 15.7406

Surface and Volume Properties
Accessible surface: 533.142	Positive charged surface: 299	Negative charged surface: 234.142	Volume: 277.25
Hydrophobic surface: 405.288	Hydrophilic surface: 127.854

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

MMs00487776
CHEMBLOCK-ZINC00037031