MMsINC Database Search


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MMsINC code: MMs03758806

Type: Neutral
Formula: C₁₇H₂₂FNO₂S

SMILES:

SCCN1C2CCC1CC(C2C(OC)=O)c1ccc(F)cc1

InChI:

InChI=1/C17H22FNO2S/c1-21-17(20)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)19(13)8-9-22/h2-5,13-16,22H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.353 kcal/mol

Physical Properties
Molecular Weight: 323.432 g/mol	logS: -3.54344	SlogP: 2.865	Reactive groups: 1

Topological Properties
Globularity: 0.163294	Sterimol/B1: 2.0682	Sterimol/B2: 2.67751	Sterimol/B3: 4.53935
Sterimol/B4: 7.80636	Sterimol/L: 15.598

Surface and Volume Properties
Accessible surface: 533.51	Positive charged surface: 352.109	Negative charged surface: 181.401	Volume: 304.625
Hydrophobic surface: 461.004	Hydrophilic surface: 72.506

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: no related molecules available.