MMsINC Database Search


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

MMsINC code: MMs00900863

Type: Neutral
Formula: C₁₉H₂₂ClNO₃S

SMILES:

Clc1cc(ccc1)CS(=O)(=O)CCC(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C19H22ClNO3S/c1-2-15-6-8-16(9-7-15)13-21-19(22)10-11-25(23,24)14-17-4-3-5-18(20)12-17/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2559 kcal/mol

Physical Properties
Molecular Weight: 379.908 g/mol	logS: -5.01543	SlogP: 4.05647	Reactive groups: 0

Topological Properties
Globularity: 0.0366041	Sterimol/B1: 3.23836	Sterimol/B2: 3.85016	Sterimol/B3: 4.47989
Sterimol/B4: 4.80321	Sterimol/L: 22.2721

Surface and Volume Properties
Accessible surface: 673.288	Positive charged surface: 373.816	Negative charged surface: 299.472	Volume: 354.125
Hydrophobic surface: 548.707	Hydrophilic surface: 124.581

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.