MMsINC Database Search


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

MMsINC code: MMs02772819

Type: Neutral
Formula: C₁₉H₂₉ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)NC2CCCCC2)cc1S(=O)(=O)NC(C)(C)C

InChI:

InChI=1/C19H29ClN2O4S/c1-13-10-15(20)17(27(24,25)22-19(2,3)4)11-16(13)26-12-18(23)21-14-8-6-5-7-9-14/h10-11,14,22H,5-9,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2817 kcal/mol

Physical Properties
Molecular Weight: 416.97 g/mol	logS: -4.79334	SlogP: 3.55292	Reactive groups: 0

Topological Properties
Globularity: 0.0724432	Sterimol/B1: 2.40333	Sterimol/B2: 3.16036	Sterimol/B3: 5.5372
Sterimol/B4: 9.16956	Sterimol/L: 17.5952

Surface and Volume Properties
Accessible surface: 667.389	Positive charged surface: 428.97	Negative charged surface: 238.418	Volume: 382
Hydrophobic surface: 513.484	Hydrophilic surface: 153.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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.