MMsINC Database Search


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MMsINC code: MMs03758803

Type: Neutral
Formula: C₁₈H₂₄FNO₂S

SMILES:

SCCCN1C2CCC1CC(C2C(OC)=O)c1ccc(F)cc1

InChI:

InChI=1/C18H24FNO2S/c1-22-18(21)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)20(14)9-2-10-23/h3-6,14-17,23H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1965 kcal/mol

Physical Properties
Molecular Weight: 337.459 g/mol	logS: -3.74521	SlogP: 3.2551	Reactive groups: 1

Topological Properties
Globularity: 0.133253	Sterimol/B1: 1.99324	Sterimol/B2: 2.67037	Sterimol/B3: 5.10945
Sterimol/B4: 7.93652	Sterimol/L: 16.6087

Surface and Volume Properties
Accessible surface: 569.094	Positive charged surface: 380.605	Negative charged surface: 188.49	Volume: 322.625
Hydrophobic surface: 496.361	Hydrophilic surface: 72.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03758804
PUBCHEM-ZINC06482450