MMsINC Database Search


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MMsINC code: MMs00080859

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(=O)(=O)(C(C)(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H18O2S/c1-16(2,3)19(17,18)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7051 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -4.93358	SlogP: 3.9258	Reactive groups: 0

Topological Properties
Globularity: 0.0637471	Sterimol/B1: 2.3801	Sterimol/B2: 2.46042	Sterimol/B3: 4.87555
Sterimol/B4: 4.88024	Sterimol/L: 15.4309

Surface and Volume Properties
Accessible surface: 490.22	Positive charged surface: 239.748	Negative charged surface: 238.989	Volume: 268.625
Hydrophobic surface: 386.636	Hydrophilic surface: 103.584

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.