MMsINC Database Search


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

MMsINC code: MMs01070898

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1CC)-c1onc(c1)C

InChI:

InChI=1/C18H17FN2O3S/c1-3-13-8-9-14(17-10-12(2)20-24-17)11-18(13)25(22,23)21-16-7-5-4-6-15(16)19/h4-11,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0053 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.37231	SlogP: 4.15229	Reactive groups: 0

Topological Properties
Globularity: 0.138077	Sterimol/B1: 2.16797	Sterimol/B2: 4.08615	Sterimol/B3: 4.45788
Sterimol/B4: 9.98442	Sterimol/L: 14.2993

Surface and Volume Properties
Accessible surface: 569.706	Positive charged surface: 299.591	Negative charged surface: 270.115	Volume: 317
Hydrophobic surface: 458.813	Hydrophilic surface: 110.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.