MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00851764

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(F)cc1)cccc2)C

InChI:

InChI=1/C17H17FN2O3S/c1-24(22,23)20-11-13-5-3-2-4-12(13)10-16(20)17(21)19-15-8-6-14(18)7-9-15/h2-9,16H,10-11H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6133 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -3.71776	SlogP: 2.41707	Reactive groups: 0

Topological Properties
Globularity: 0.0411139	Sterimol/B1: 2.13221	Sterimol/B2: 3.18076	Sterimol/B3: 3.65959
Sterimol/B4: 7.06743	Sterimol/L: 16.7213

Surface and Volume Properties
Accessible surface: 536.483	Positive charged surface: 287.113	Negative charged surface: 249.37	Volume: 302.625
Hydrophobic surface: 455.362	Hydrophilic surface: 81.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.