MMsINC Database Search


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MMsINC code: MMs02398763

Type: Neutral
Formula: C₈H₆O₂S

SMILES:

S1c2c(cccc2)C(OC1)=O

InChI:

InChI=1/C8H6O2S/c9-8-6-3-1-2-4-7(6)11-5-10-8/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6119 kcal/mol

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -2.64235	SlogP: 1.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0273659	Sterimol/B1: 2.61537	Sterimol/B2: 2.63045	Sterimol/B3: 3.64758
Sterimol/B4: 4.666	Sterimol/L: 10.0112

Surface and Volume Properties
Accessible surface: 320.424	Positive charged surface: 159.171	Negative charged surface: 161.253	Volume: 144.625
Hydrophobic surface: 202.336	Hydrophilic surface: 118.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.