MMsINC Database Search


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MMsINC code: MMs00826427

Type: Neutral
Formula: C₁₇H₂₂O₂S

SMILES:

S(Cc1occc1)CCOc1cc(ccc1C(C)C)C

InChI:

InChI=1/C17H22O2S/c1-13(2)16-7-6-14(3)11-17(16)19-9-10-20-12-15-5-4-8-18-15/h4-8,11,13H,9-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4638 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -5.61144	SlogP: 5.29002	Reactive groups: 0

Topological Properties
Globularity: 0.0444167	Sterimol/B1: 1.969	Sterimol/B2: 3.60254	Sterimol/B3: 3.64553
Sterimol/B4: 8.83965	Sterimol/L: 16.8256

Surface and Volume Properties
Accessible surface: 596.163	Positive charged surface: 367.956	Negative charged surface: 228.208	Volume: 302.875
Hydrophobic surface: 506.641	Hydrophilic surface: 89.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.