MMsINC Database Search


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

MMsINC code: MMs00996864

Type: Neutral
Formula: C₁₉H₂₂ClNO₃S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H22ClNO3S2/c1-2-3-12-24-17-7-9-18(10-8-17)26(22,23)21-11-13-25-19(21)15-5-4-6-16(20)14-15/h4-10,14,19H,2-3,11-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9323 kcal/mol

Physical Properties
Molecular Weight: 411.974 g/mol	logS: -5.91666	SlogP: 5.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0732853	Sterimol/B1: 3.26238	Sterimol/B2: 4.66584	Sterimol/B3: 5.03214
Sterimol/B4: 6.07711	Sterimol/L: 16.98

Surface and Volume Properties
Accessible surface: 606.071	Positive charged surface: 356.107	Negative charged surface: 249.965	Volume: 360.875
Hydrophobic surface: 483.244	Hydrophilic surface: 122.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.