MMsINC Database Search


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

MMsINC code: MMs00432822

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C18H19ClN2O4S/c1-13-4-2-3-5-17(13)20-18(22)15-12-14(6-7-16(15)19)26(23,24)21-8-10-25-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0633 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.45467	SlogP: 2.92162	Reactive groups: 0

Topological Properties
Globularity: 0.0750028	Sterimol/B1: 2.39804	Sterimol/B2: 2.98929	Sterimol/B3: 5.1767
Sterimol/B4: 8.51154	Sterimol/L: 16.7968

Surface and Volume Properties
Accessible surface: 615.529	Positive charged surface: 354.746	Negative charged surface: 260.783	Volume: 342.625
Hydrophobic surface: 528.181	Hydrophilic surface: 87.348

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.