MMsINC Database Search


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MMsINC code: MMs02869733

Type: Neutral
Formula: C₁₆H₂₂O₂S

SMILES:

S(=O)(=O)(C(C(C)=C)CCCC=C)c1ccc(cc1)C

InChI:

InChI=1/C16H22O2S/c1-5-6-7-8-16(13(2)3)19(17,18)15-11-9-14(4)10-12-15/h5,9-12,16H,1-2,6-8H2,3-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5289 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -4.23471	SlogP: 4.06972	Reactive groups: 0

Topological Properties
Globularity: 0.0875957	Sterimol/B1: 2.91253	Sterimol/B2: 3.92389	Sterimol/B3: 4.00245
Sterimol/B4: 6.46905	Sterimol/L: 15.9755

Surface and Volume Properties
Accessible surface: 531.185	Positive charged surface: 311.527	Negative charged surface: 219.657	Volume: 288.625
Hydrophobic surface: 413.84	Hydrophilic surface: 117.345

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.