MMsINC Database Search


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

MMsINC code: MMs03038495

Type: Neutral
Formula: C₁₉H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3cc(F)c(F)cc3)c2C=O)cc1

InChI:

InChI=1/C19H18F2N2O3S/c1-3-23(4-2)27(25,26)13-6-8-18-14(10-13)15(11-24)19(22-18)12-5-7-16(20)17(21)9-12/h5-11,22H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1509 kcal/mol

Physical Properties
Molecular Weight: 392.426 g/mol	logS: -5.23401	SlogP: 3.9561	Reactive groups: 1

Topological Properties
Globularity: 0.0672901	Sterimol/B1: 2.30295	Sterimol/B2: 2.49888	Sterimol/B3: 5.49018
Sterimol/B4: 6.71075	Sterimol/L: 18.1637

Surface and Volume Properties
Accessible surface: 590.532	Positive charged surface: 312.048	Negative charged surface: 274.431	Volume: 338.375
Hydrophobic surface: 432.191	Hydrophilic surface: 158.341

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.