MMsINC Database Search


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MMsINC code: MMs02256143

Type: Neutral
Formula: C₉H₆O₂S

SMILES:

S1CC(=O)C(=O)c2c1cccc2

InChI:

InChI=1/C9H6O2S/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.544 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -3.19138	SlogP: 1.5441	Reactive groups: 0

Topological Properties
Globularity: 0.0378852	Sterimol/B1: 2.77537	Sterimol/B2: 2.81857	Sterimol/B3: 3.56227
Sterimol/B4: 4.72138	Sterimol/L: 10.0996

Surface and Volume Properties
Accessible surface: 336.039	Positive charged surface: 157.368	Negative charged surface: 178.672	Volume: 154.375
Hydrophobic surface: 209.507	Hydrophilic surface: 126.532

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.