MMsINC Database Search


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MMsINC code: MMs00797016

Type: Neutral
Formula: C₁₂H₁₂O₂S

SMILES:

s1cccc1COc1ccc(cc1)CO

InChI:

InChI=1/C12H12O2S/c13-8-10-3-5-11(6-4-10)14-9-12-2-1-7-15-12/h1-7,13H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4343 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -2.78085	SlogP: 3.3522	Reactive groups: 0

Topological Properties
Globularity: 0.0429189	Sterimol/B1: 2.83957	Sterimol/B2: 3.7224	Sterimol/B3: 3.75992
Sterimol/B4: 4.39052	Sterimol/L: 15.4619

Surface and Volume Properties
Accessible surface: 446.694	Positive charged surface: 244.964	Negative charged surface: 201.73	Volume: 209.875
Hydrophobic surface: 371.97	Hydrophilic surface: 74.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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.