MMsINC Database Search


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MMsINC code: MMs00275128

Type: Neutral
Formula: C₁₂H₈O₃S

SMILES:

s1cccc1C(Oc1ccc(cc1)C=O)=O

InChI:

InChI=1/C12H8O3S/c13-8-9-3-5-10(6-4-9)15-12(14)11-2-1-7-16-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6901 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -3.31172	SlogP: 2.7798	Reactive groups: 1

Topological Properties
Globularity: 0.04281	Sterimol/B1: 2.77124	Sterimol/B2: 3.34503	Sterimol/B3: 3.9296
Sterimol/B4: 3.94698	Sterimol/L: 14.8814

Surface and Volume Properties
Accessible surface: 438.141	Positive charged surface: 204.664	Negative charged surface: 233.477	Volume: 206.625
Hydrophobic surface: 340.212	Hydrophilic surface: 97.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.