MMsINC Database Search


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MMsINC code: MMs02650495

Type: Neutral
Formula: C₁₂H₁₂O₂S

SMILES:

s1cccc1C(O)c1ccc(OC)cc1

InChI:

InChI=1/C12H12O2S/c1-14-10-6-4-9(5-7-10)12(13)11-3-2-8-15-11/h2-8,12-13H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4207 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -2.78085	SlogP: 2.9339	Reactive groups: 0

Topological Properties
Globularity: 0.147207	Sterimol/B1: 2.70134	Sterimol/B2: 3.34516	Sterimol/B3: 4.69074
Sterimol/B4: 5.05464	Sterimol/L: 13.1801

Surface and Volume Properties
Accessible surface: 422.399	Positive charged surface: 238.561	Negative charged surface: 183.838	Volume: 209.75
Hydrophobic surface: 372.327	Hydrophilic surface: 50.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.