MMsINC Database Search


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

MMsINC code: MMs01524883

Type: Neutral
Formula: C₁₉H₂₂ClFN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C19H22ClFN2O3S/c1-4-23(5-2)27(25,26)18-12-15(8-11-17(18)20)19(24)22-13(3)14-6-9-16(21)10-7-14/h6-13H,4-5H2,1-3H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7671 kcal/mol

Physical Properties
Molecular Weight: 412.913 g/mol	logS: -5.22337	SlogP: 4.0961	Reactive groups: 0

Topological Properties
Globularity: 0.0500583	Sterimol/B1: 2.55535	Sterimol/B2: 3.19164	Sterimol/B3: 5.5416
Sterimol/B4: 6.27383	Sterimol/L: 18.1921

Surface and Volume Properties
Accessible surface: 637.123	Positive charged surface: 330.057	Negative charged surface: 307.066	Volume: 365.5
Hydrophobic surface: 492.915	Hydrophilic surface: 144.208

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.