MMsINC Database Search


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MMsINC code: MMs03034598

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(=O)(=O)(C=C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H14O2S/c1-18(16,17)12-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2429 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.51967	SlogP: 2.93769	Reactive groups: 0

Topological Properties
Globularity: 0.221722	Sterimol/B1: 2.5252	Sterimol/B2: 3.29914	Sterimol/B3: 4.22808
Sterimol/B4: 7.44107	Sterimol/L: 12.1365

Surface and Volume Properties
Accessible surface: 465.372	Positive charged surface: 247.348	Negative charged surface: 218.024	Volume: 248
Hydrophobic surface: 407.786	Hydrophilic surface: 57.586

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.