MMsINC Database Search


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

MMsINC code: MMs01935883

Type: Neutral
Formula: C₁₆H₁₉FN₂O₃S₂

SMILES:

S\1C2C(N(Cc3ccc(F)cc3)/C/1=N/C(=O)C(C)C)CS(=O)(=O)C2

InChI:

InChI=1/C16H19FN2O3S2/c1-10(2)15(20)18-16-19(7-11-3-5-12(17)6-4-11)13-8-24(21,22)9-14(13)23-16/h3-6,10,13-14H,7-9H2,1-2H3/b18-16-/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9472 kcal/mol

Physical Properties
Molecular Weight: 370.469 g/mol	logS: -4.06967	SlogP: 2.3451	Reactive groups: 0

Topological Properties
Globularity: 0.106555	Sterimol/B1: 2.77086	Sterimol/B2: 4.48784	Sterimol/B3: 5.59848
Sterimol/B4: 6.99654	Sterimol/L: 14.3192

Surface and Volume Properties
Accessible surface: 559.695	Positive charged surface: 302.42	Negative charged surface: 257.275	Volume: 317.5
Hydrophobic surface: 382.078	Hydrophilic surface: 177.617

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

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.