MMsINC Database Search


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

MMsINC code: MMs02537178

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C16H18ClN3O3S/c1-24(22,23)20(11-13-5-7-14(17)8-6-13)12-16(21)19-10-15-4-2-3-9-18-15/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6713 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -2.81202	SlogP: 2.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0501696	Sterimol/B1: 2.4355	Sterimol/B2: 3.32719	Sterimol/B3: 4.04844
Sterimol/B4: 9.40241	Sterimol/L: 17.2647

Surface and Volume Properties
Accessible surface: 607.901	Positive charged surface: 332.528	Negative charged surface: 275.373	Volume: 323.5
Hydrophobic surface: 493.719	Hydrophilic surface: 114.182

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.