MMsINC Database Search


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MMsINC code: MMs03297032

Type: Neutral
Formula: C₁₅H₂₄O₂S

SMILES:

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

InChI:

InChI=1/C15H24O2S/c1-4-5-6-7-8-14(3)18(16,17)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4326 kcal/mol

Physical Properties
Molecular Weight: 268.421 g/mol	logS: -4.91656	SlogP: 4.12762	Reactive groups: 0

Topological Properties
Globularity: 0.039445	Sterimol/B1: 2.62901	Sterimol/B2: 3.18195	Sterimol/B3: 3.69739
Sterimol/B4: 5.70438	Sterimol/L: 18.0025

Surface and Volume Properties
Accessible surface: 541.771	Positive charged surface: 356.219	Negative charged surface: 185.552	Volume: 279.25
Hydrophobic surface: 455.679	Hydrophilic surface: 86.092

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.