MMsINC Database Search


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MMsINC code: MMs00513640

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1C

InChI:

InChI=1/C17H19ClN2O2S/c1-14-7-8-15(13-17(14)18)19-9-11-20(12-10-19)23(21,22)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.977 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -4.06379	SlogP: 3.15932	Reactive groups: 0

Topological Properties
Globularity: 0.15895	Sterimol/B1: 3.91726	Sterimol/B2: 4.02054	Sterimol/B3: 4.28694
Sterimol/B4: 6.15385	Sterimol/L: 14.1086

Surface and Volume Properties
Accessible surface: 567.106	Positive charged surface: 304.932	Negative charged surface: 262.174	Volume: 316.75
Hydrophobic surface: 496.839	Hydrophilic surface: 70.267

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

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Ions/Tautomers related molecules: no related molecules available.