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MMsINC code: MMs00329622

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1cccc(N2CCN(S(=O)(=O)c3ccc(NC(=O)C)cc3)CC2)c1C

InChI:

InChI=1/C19H22ClN3O3S/c1-14-18(20)4-3-5-19(14)22-10-12-23(13-11-22)27(25,26)17-8-6-16(7-9-17)21-15(2)24/h3-9H,10-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.177 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -4.27324	SlogP: 3.11772	Reactive groups: 0

Topological Properties
Globularity: 0.0897866	Sterimol/B1: 3.35922	Sterimol/B2: 4.25595	Sterimol/B3: 5.64923
Sterimol/B4: 6.03135	Sterimol/L: 18.0993

Surface and Volume Properties
Accessible surface: 632.739	Positive charged surface: 352.842	Negative charged surface: 279.896	Volume: 362.875
Hydrophobic surface: 513.671	Hydrophilic surface: 119.068

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

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Ions/Tautomers related molecules: no related molecules available.