MMsINC Database Search


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MMsINC code: MMs03925951

Type: Neutral
Formula: C₁₇H₂₀O₃S

SMILES:

S(OCCCCc1ccccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H20O3S/c1-15-10-12-17(13-11-15)21(18,19)20-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4326 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -4.80041	SlogP: 3.72319	Reactive groups: 0

Topological Properties
Globularity: 0.0580262	Sterimol/B1: 2.30989	Sterimol/B2: 3.40796	Sterimol/B3: 3.85047
Sterimol/B4: 8.02991	Sterimol/L: 16.4849

Surface and Volume Properties
Accessible surface: 580.184	Positive charged surface: 321.816	Negative charged surface: 258.367	Volume: 296.375
Hydrophobic surface: 507.524	Hydrophilic surface: 72.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.