MMsINC Database Search


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MMsINC code: MMs03249267

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

S1(=O)(=O)CC(CC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H16O2S/c1-9-3-4-11(7-10(9)2)12-5-6-15(13,14)8-12/h3-4,7,12H,5-6,8H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3008 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -2.70409	SlogP: 2.20554	Reactive groups: 0

Topological Properties
Globularity: 0.0985524	Sterimol/B1: 3.08389	Sterimol/B2: 3.53763	Sterimol/B3: 3.68693
Sterimol/B4: 5.17235	Sterimol/L: 12.5975

Surface and Volume Properties
Accessible surface: 430.655	Positive charged surface: 242.126	Negative charged surface: 188.529	Volume: 219.375
Hydrophobic surface: 353.364	Hydrophilic surface: 77.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.