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MMsINC code: MMs00610604

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1C(O)=O)c1ccccc1

InChI:

InChI=1/C17H17NO5S/c1-22-14-8-12(17(20)21)13(9-15(14)23-2)18-16(19)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.079 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -4.47287	SlogP: 3.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0183746	Sterimol/B1: 2.6147	Sterimol/B2: 3.20472	Sterimol/B3: 5.60423
Sterimol/B4: 6.39645	Sterimol/L: 18.9025

Surface and Volume Properties
Accessible surface: 602.83	Positive charged surface: 398.421	Negative charged surface: 204.409	Volume: 312.75
Hydrophobic surface: 435.482	Hydrophilic surface: 167.348

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00610605
CHEMBRIDGE-ZINC00367877