MMsINC Database Search


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MMsINC code: MMs03329388

Type: Neutral
Formula: C₁₉H₂₂O₂S

SMILES:

S(=O)(=O)(C(Cc1ccccc1)C(C)=C)CCc1ccccc1

InChI:

InChI=1/C19H22O2S/c1-16(2)19(15-18-11-7-4-8-12-18)22(20,21)14-13-17-9-5-3-6-10-17/h3-12,19H,1,13-15H2,2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6758 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.87363	SlogP: 3.83124	Reactive groups: 0

Topological Properties
Globularity: 0.118028	Sterimol/B1: 2.43666	Sterimol/B2: 3.08798	Sterimol/B3: 4.80916
Sterimol/B4: 8.21337	Sterimol/L: 15.38

Surface and Volume Properties
Accessible surface: 575.005	Positive charged surface: 323.208	Negative charged surface: 251.798	Volume: 317.375
Hydrophobic surface: 517.834	Hydrophilic surface: 57.171

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.