MMsINC Database Search


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MMsINC code: MMs02133143

Type: Neutral
Formula: C₁₃H₈O₄S

SMILES:

s1cccc1C(Oc1cc2OCC(=O)c2cc1)=O

InChI:

InChI=1/C13H8O4S/c14-10-7-16-11-6-8(3-4-9(10)11)17-13(15)12-2-1-5-18-12/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9801 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -3.80974	SlogP: 2.5424	Reactive groups: 0

Topological Properties
Globularity: 0.0430276	Sterimol/B1: 2.86654	Sterimol/B2: 3.39761	Sterimol/B3: 4.12034
Sterimol/B4: 4.17599	Sterimol/L: 15.0008

Surface and Volume Properties
Accessible surface: 459.107	Positive charged surface: 224.514	Negative charged surface: 234.593	Volume: 220.75
Hydrophobic surface: 362.526	Hydrophilic surface: 96.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.