MMsINC Database Search


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MMsINC code: MMs03247926

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(=O)(C)c1ccc(cc1)C(=C)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O2S/c1-12(13-4-8-15(18-2)9-5-13)14-6-10-16(11-7-14)19(3)17/h4-11H,1H2,2-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5823 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.59961	SlogP: 3.31139	Reactive groups: 0

Topological Properties
Globularity: 0.109892	Sterimol/B1: 2.21238	Sterimol/B2: 3.52878	Sterimol/B3: 3.8637
Sterimol/B4: 7.5058	Sterimol/L: 14.8402

Surface and Volume Properties
Accessible surface: 522.329	Positive charged surface: 327.902	Negative charged surface: 194.427	Volume: 270
Hydrophobic surface: 428.953	Hydrophilic surface: 93.376

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.