MMsINC Database Search


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MMsINC code: MMs03762758

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(=O)(c1cc(cc(C(C)(C)C)c1O)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22O2S/c1-12-6-8-14(9-7-12)21(20)16-11-13(2)10-15(17(16)19)18(3,4)5/h6-11,19H,1-5H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8485 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -5.79093	SlogP: 4.47324	Reactive groups: 0

Topological Properties
Globularity: 0.136966	Sterimol/B1: 2.27743	Sterimol/B2: 3.66038	Sterimol/B3: 5.78847
Sterimol/B4: 6.7179	Sterimol/L: 14.1457

Surface and Volume Properties
Accessible surface: 544.424	Positive charged surface: 336.743	Negative charged surface: 207.681	Volume: 306.25
Hydrophobic surface: 439.37	Hydrophilic surface: 105.054

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.