MMsINC Database Search


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MMsINC code: MMs02685763

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

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

InChI:

InChI=1/C12H16O2S/c1-5-15(13,14)11-8-6-10(7-9-11)12(2,3)4/h5-9H,1H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1821 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.80813	SlogP: 2.9013	Reactive groups: 0

Topological Properties
Globularity: 0.116342	Sterimol/B1: 2.56917	Sterimol/B2: 3.15495	Sterimol/B3: 4.36122
Sterimol/B4: 4.66015	Sterimol/L: 12.9605

Surface and Volume Properties
Accessible surface: 438.78	Positive charged surface: 232.921	Negative charged surface: 205.86	Volume: 221.25
Hydrophobic surface: 289.697	Hydrophilic surface: 149.083

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.