MMsINC Database Search


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

MMsINC code: MMs01995104

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3C)CC2)ccc1

InChI:

InChI=1/C19H23ClN2O2S/c1-14-7-8-19(16(3)15(14)2)25(23,24)22-11-9-21(10-12-22)18-6-4-5-17(20)13-18/h4-8,13H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.621 kcal/mol

Physical Properties
Molecular Weight: 378.924 g/mol	logS: -5.01163	SlogP: 3.77616	Reactive groups: 0

Topological Properties
Globularity: 0.065815	Sterimol/B1: 2.36017	Sterimol/B2: 3.57688	Sterimol/B3: 4.96877
Sterimol/B4: 5.50101	Sterimol/L: 18.0133

Surface and Volume Properties
Accessible surface: 600.084	Positive charged surface: 321.802	Negative charged surface: 278.282	Volume: 348.375
Hydrophobic surface: 537.019	Hydrophilic surface: 63.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.