MMsINC Database Search


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

MMsINC code: MMs00997348

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₂S

SMILES:

Clc1c(C)c(Cl)ccc1S(=O)(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H18Cl2N2O2S/c1-13-15(18)7-8-16(17(13)19)24(22,23)21-11-9-20(10-12-21)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.492 kcal/mol

Physical Properties
Molecular Weight: 385.315 g/mol	logS: -4.79808	SlogP: 3.81272	Reactive groups: 0

Topological Properties
Globularity: 0.0670706	Sterimol/B1: 2.08668	Sterimol/B2: 2.54004	Sterimol/B3: 5.41425
Sterimol/B4: 6.19888	Sterimol/L: 17.9628

Surface and Volume Properties
Accessible surface: 563.881	Positive charged surface: 290.386	Negative charged surface: 273.495	Volume: 326.25
Hydrophobic surface: 503.018	Hydrophilic surface: 60.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.