MMsINC Database Search


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MMsINC code: MMs02398764

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

S1c2c(cccc2)C(OC1C)=O

InChI:

InChI=1/C9H8O2S/c1-6-11-9(10)7-4-2-3-5-8(7)12-6/h2-6H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3309 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -3.14479	SlogP: 2.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0281384	Sterimol/B1: 2.55467	Sterimol/B2: 2.85962	Sterimol/B3: 3.75131
Sterimol/B4: 4.87454	Sterimol/L: 11.23

Surface and Volume Properties
Accessible surface: 347.694	Positive charged surface: 180.63	Negative charged surface: 167.064	Volume: 161.625
Hydrophobic surface: 232.458	Hydrophilic surface: 115.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.