MMsINC Database Search


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

MMsINC code: MMs00862591

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CC2)cc1

InChI:

InChI=1/C19H21ClN2O3S/c20-16-6-10-18(11-7-16)26(24,25)22(14-19(23)21-17-8-9-17)13-12-15-4-2-1-3-5-15/h1-7,10-11,17H,8-9,12-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1788 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.58705	SlogP: 2.85197	Reactive groups: 0

Topological Properties
Globularity: 0.0879403	Sterimol/B1: 2.38991	Sterimol/B2: 3.66013	Sterimol/B3: 4.59595
Sterimol/B4: 11.6382	Sterimol/L: 15.2749

Surface and Volume Properties
Accessible surface: 649.974	Positive charged surface: 323.954	Negative charged surface: 326.02	Volume: 359.25
Hydrophobic surface: 513.96	Hydrophilic surface: 136.014

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.