MMsINC Database Search


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

MMsINC code: MMs01076558

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

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

InChI:

InChI=1/C17H19ClN2O3S/c1-19-17(21)13-20(12-11-14-5-3-2-4-6-14)24(22,23)16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6921 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.03467	SlogP: 2.31937	Reactive groups: 0

Topological Properties
Globularity: 0.134852	Sterimol/B1: 2.49077	Sterimol/B2: 3.01524	Sterimol/B3: 5.9503
Sterimol/B4: 8.83614	Sterimol/L: 15.3335

Surface and Volume Properties
Accessible surface: 594.933	Positive charged surface: 328.888	Negative charged surface: 266.046	Volume: 332
Hydrophobic surface: 505.743	Hydrophilic surface: 89.19

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.