MMsINC Database Search


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MMsINC code: MMs03758775

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=386.027 kcal/mol

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

Topological Properties
Globularity: 0.191139	Sterimol/B1: 2.50325	Sterimol/B2: 3.7996	Sterimol/B3: 4.02634
Sterimol/B4: 8.09334	Sterimol/L: 14.3775

Surface and Volume Properties
Accessible surface: 509.493	Positive charged surface: 341.738	Negative charged surface: 167.755	Volume: 292.125
Hydrophobic surface: 425.012	Hydrophilic surface: 84.481

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.