MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01084355

Type: Neutral
Formula: C₁₉H₂₄O₂S

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1cc(ccc1)C(C)(C)C

InChI:

InChI=1/C19H24O2S/c1-13-10-14(2)18(15(3)11-13)22(20,21)17-9-7-8-16(12-17)19(4,5)6/h7-12H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.547 kcal/mol

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -6.16387	SlogP: 4.74216	Reactive groups: 0

Topological Properties
Globularity: 0.144242	Sterimol/B1: 2.50499	Sterimol/B2: 2.83527	Sterimol/B3: 6.1098
Sterimol/B4: 6.64601	Sterimol/L: 14.5175

Surface and Volume Properties
Accessible surface: 544.618	Positive charged surface: 313.013	Negative charged surface: 231.605	Volume: 318.875
Hydrophobic surface: 451.177	Hydrophilic surface: 93.441

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.