MMsINC Database Search


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MMsINC code: MMs02252070

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

S1CCOC(=O)c2c1cccc2

InChI:

InChI=1/C9H8O2S/c10-9-7-3-1-2-4-8(7)12-6-5-11-9/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1383 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -2.93685	SlogP: 1.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0755643	Sterimol/B1: 2.33495	Sterimol/B2: 3.61078	Sterimol/B3: 3.68495
Sterimol/B4: 4.5009	Sterimol/L: 10.1734

Surface and Volume Properties
Accessible surface: 345.625	Positive charged surface: 189.82	Negative charged surface: 155.805	Volume: 160.75
Hydrophobic surface: 254.776	Hydrophilic surface: 90.849

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.