MMsINC Database Search


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

MMsINC code: MMs02780399

Type: Neutral
Formula: C₂₁H₁₉ClFN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C21H19ClFN3O3S/c22-17-6-10-20(11-7-17)30(28,29)26(14-16-4-8-18(23)9-5-16)15-21(27)25-13-19-3-1-2-12-24-19/h1-12H,13-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3748 kcal/mol

Physical Properties
Molecular Weight: 447.918 g/mol	logS: -4.93086	SlogP: 3.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0749488	Sterimol/B1: 2.70957	Sterimol/B2: 4.2625	Sterimol/B3: 5.03685
Sterimol/B4: 10.7888	Sterimol/L: 17.0229

Surface and Volume Properties
Accessible surface: 682.682	Positive charged surface: 351.525	Negative charged surface: 331.157	Volume: 390
Hydrophobic surface: 584.144	Hydrophilic surface: 98.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.