MMsINC Database Search


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MMsINC code: MMs03144122

Type: Neutral
Formula: C₁₃H₈O₂S

SMILES:

s1cccc1C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C13H8O2S/c14-12-8-4-1-2-5-9(8)13(15)11(12)10-6-3-7-16-10/h1-7,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8097 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.65414	SlogP: 2.9109	Reactive groups: 0

Topological Properties
Globularity: 0.120165	Sterimol/B1: 3.4448	Sterimol/B2: 3.49629	Sterimol/B3: 4.10876
Sterimol/B4: 4.77799	Sterimol/L: 12.8012

Surface and Volume Properties
Accessible surface: 418.185	Positive charged surface: 182.667	Negative charged surface: 235.518	Volume: 205.875
Hydrophobic surface: 337.997	Hydrophilic surface: 80.188

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

MMs03144123
PUBCHEM-ZINC04637684