MMsINC Database Search


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MMsINC code: MMs00271822

Type: Neutral
Formula: C₁₃H₁₀O₄S

SMILES:

s1c(ccc1C(O)=O)-c1cc2OCCOc2cc1

InChI:

InChI=1/C13H10O4S/c14-13(15)12-4-3-11(18-12)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7H,5-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6828 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -3.80573	SlogP: 2.8845	Reactive groups: 0

Topological Properties
Globularity: 0.0112662	Sterimol/B1: 2.57773	Sterimol/B2: 2.84099	Sterimol/B3: 2.98872
Sterimol/B4: 5.81497	Sterimol/L: 15.3766

Surface and Volume Properties
Accessible surface: 451.847	Positive charged surface: 253.492	Negative charged surface: 198.355	Volume: 225.875
Hydrophobic surface: 332.129	Hydrophilic surface: 119.718

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

MMs00271823
ASINEX-ZINC02458613