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MMsINC code: MMs01734634

Type: Neutral
Formula: C₁₃H₁₀O₄S

SMILES:

S(=O)(=O)(\C=C\C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H10O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,14,15)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6229 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -3.67186	SlogP: 2.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0993353	Sterimol/B1: 2.87151	Sterimol/B2: 4.01677	Sterimol/B3: 4.32722
Sterimol/B4: 4.9344	Sterimol/L: 14.6014

Surface and Volume Properties
Accessible surface: 463.36	Positive charged surface: 201.39	Negative charged surface: 250.899	Volume: 227.25
Hydrophobic surface: 302.198	Hydrophilic surface: 161.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01734635
IBS-ZINC00302389