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MMsINC code: MMs01257081

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C

InChI:

InChI=1/C20H23ClN2O4S/c1-15-2-7-18(28(25,26)23-10-12-27-13-11-23)14-19(15)20(24)22-9-8-16-3-5-17(21)6-4-16/h2-7,14H,8-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5598 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.77363	SlogP: 2.64179	Reactive groups: 0

Topological Properties
Globularity: 0.0539584	Sterimol/B1: 2.13397	Sterimol/B2: 2.91302	Sterimol/B3: 4.86169
Sterimol/B4: 10.1382	Sterimol/L: 19.878

Surface and Volume Properties
Accessible surface: 682.688	Positive charged surface: 405.189	Negative charged surface: 277.499	Volume: 378.625
Hydrophobic surface: 583.71	Hydrophilic surface: 98.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.