MMsINC Database Search


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MMsINC code: MMs03356609

Type: Neutral
Formula: C₁₅H₁₆O₂S

SMILES:

S(=O)(c1ccccc1C(O)(C)C)c1ccccc1

InChI:

InChI=1/C15H16O2S/c1-15(2,16)13-10-6-7-11-14(13)18(17)12-8-4-3-5-9-12/h3-11,16H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.2 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.92435	SlogP: 3.3922	Reactive groups: 0

Topological Properties
Globularity: 0.179477	Sterimol/B1: 2.50412	Sterimol/B2: 2.55734	Sterimol/B3: 5.02536
Sterimol/B4: 7.4969	Sterimol/L: 12.2373

Surface and Volume Properties
Accessible surface: 452.686	Positive charged surface: 247.819	Negative charged surface: 204.867	Volume: 250.125
Hydrophobic surface: 359.008	Hydrophilic surface: 93.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.