MMsINC Database Search


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MMsINC code: MMs02104660

Type: Neutral
Formula: C₁₆H₁₄O₂S

SMILES:

s1c2c(cc1-c1ccc(OC)cc1)c(OC)ccc2

InChI:

InChI=1/C16H14O2S/c1-17-12-8-6-11(7-9-12)16-10-13-14(18-2)4-3-5-15(13)19-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6471 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -5.38125	SlogP: 4.5855	Reactive groups: 0

Topological Properties
Globularity: 0.00584921	Sterimol/B1: 2.37525	Sterimol/B2: 2.3758	Sterimol/B3: 3.9855
Sterimol/B4: 5.98962	Sterimol/L: 15.8865

Surface and Volume Properties
Accessible surface: 504.142	Positive charged surface: 309.671	Negative charged surface: 188.856	Volume: 260
Hydrophobic surface: 487.344	Hydrophilic surface: 16.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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.