MMsINC Database Search


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MMsINC code: MMs02349359

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(=O)(=O)(C1CC1c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H16O2S/c1-12-7-9-13(10-8-12)15-11-16(15)19(17,18)14-5-3-2-4-6-14/h2-10,15-16H,11H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3518 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.05403	SlogP: 3.32482	Reactive groups: 0

Topological Properties
Globularity: 0.129179	Sterimol/B1: 2.38783	Sterimol/B2: 3.44494	Sterimol/B3: 3.83299
Sterimol/B4: 6.38714	Sterimol/L: 15.3365

Surface and Volume Properties
Accessible surface: 494.934	Positive charged surface: 271.931	Negative charged surface: 223.003	Volume: 263.625
Hydrophobic surface: 442.148	Hydrophilic surface: 52.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.