MMsINC Database Search


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

MMsINC code: MMs00440953

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1cc2-c3c(S(=O)(=O)N(c2cc1)CC(=O)N1CCCCC1)cccc3

InChI:

InChI=1/C19H19ClN2O3S/c20-14-8-9-17-16(12-14)15-6-2-3-7-18(15)26(24,25)22(17)13-19(23)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4431 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -5.4582	SlogP: 3.5282	Reactive groups: 0

Topological Properties
Globularity: 0.0607953	Sterimol/B1: 3.20864	Sterimol/B2: 3.62547	Sterimol/B3: 4.41874
Sterimol/B4: 8.36101	Sterimol/L: 16.1265

Surface and Volume Properties
Accessible surface: 594.721	Positive charged surface: 308.917	Negative charged surface: 276.366	Volume: 341.5
Hydrophobic surface: 516.394	Hydrophilic surface: 78.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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.