MMsINC Database Search


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MMsINC code: MMs00910650

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C20H23ClN2O3S/c1-14-11-15(2)13-23(12-14)27(25,26)17-9-7-16(8-10-17)20(24)22-19-6-4-3-5-18(19)21/h3-10,14-15H,11-13H2,1-2H3,(H,22,24)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1608 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.16041	SlogP: 4.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0551215	Sterimol/B1: 2.43223	Sterimol/B2: 2.51645	Sterimol/B3: 6.25674
Sterimol/B4: 6.94935	Sterimol/L: 18.9586

Surface and Volume Properties
Accessible surface: 654.448	Positive charged surface: 357.927	Negative charged surface: 296.521	Volume: 369.875
Hydrophobic surface: 524.987	Hydrophilic surface: 129.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.