MMsINC Database Search


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MMsINC code: MMs00064082

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

s1cccc1C(O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H14O3S/c1-15-10-6-5-9(8-11(10)16-2)13(14)12-4-3-7-17-12/h3-8,13-14H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3008 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -2.83123	SlogP: 2.9425	Reactive groups: 0

Topological Properties
Globularity: 0.153356	Sterimol/B1: 2.31346	Sterimol/B2: 2.68769	Sterimol/B3: 5.09424
Sterimol/B4: 7.35058	Sterimol/L: 12.9813

Surface and Volume Properties
Accessible surface: 470.065	Positive charged surface: 300.784	Negative charged surface: 169.281	Volume: 234.375
Hydrophobic surface: 413.244	Hydrophilic surface: 56.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.