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MMsINC code: MMs00488984

Type: Neutral
Formula: C₁₃H₁₂O₄S

SMILES:

S(=O)(=O)(CCC(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H12O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9721 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.28121	SlogP: 2.0882	Reactive groups: 0

Topological Properties
Globularity: 0.0737051	Sterimol/B1: 3.10526	Sterimol/B2: 3.7953	Sterimol/B3: 4.59676
Sterimol/B4: 4.72576	Sterimol/L: 15.2478

Surface and Volume Properties
Accessible surface: 469.011	Positive charged surface: 227.893	Negative charged surface: 230.047	Volume: 229.625
Hydrophobic surface: 314.068	Hydrophilic surface: 154.943

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

MMs00488985
CHEMBLOCK-ZINC00050909