MMsINC Database Search


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MMsINC code: MMs00262546

Type: Neutral
Formula: C₁₇H₁₄O₄S

SMILES:

S(Oc1c2c(ccc1)cccc2)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H14O4S/c1-20-14-9-11-15(12-10-14)22(18,19)21-17-8-4-6-13-5-2-3-7-16(13)17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.826 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -5.41047	SlogP: 3.6161	Reactive groups: 0

Topological Properties
Globularity: 0.157878	Sterimol/B1: 2.51319	Sterimol/B2: 3.80141	Sterimol/B3: 4.69556
Sterimol/B4: 7.20635	Sterimol/L: 13.26

Surface and Volume Properties
Accessible surface: 483.303	Positive charged surface: 268.81	Negative charged surface: 208.807	Volume: 278
Hydrophobic surface: 403.54	Hydrophilic surface: 79.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.