MMsINC Database Search


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MMsINC code: MMs03546571

Type: Neutral
Formula: C₉H₆O₃S

SMILES:

SC=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C9H6O3S/c10-7-5-3-1-2-4-6(5)12-9(11)8(7)13/h1-4,10,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8567 kcal/mol

Physical Properties
Molecular Weight: 194.21 g/mol	logS: -3.49909	SlogP: 1.762	Reactive groups: 0

Topological Properties
Globularity: 0.0122038	Sterimol/B1: 2.28322	Sterimol/B2: 2.4966	Sterimol/B3: 2.95286
Sterimol/B4: 5.18859	Sterimol/L: 11.4385

Surface and Volume Properties
Accessible surface: 350.055	Positive charged surface: 170.805	Negative charged surface: 179.25	Volume: 160.375
Hydrophobic surface: 211.835	Hydrophilic surface: 138.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.