MMsINC Database Search


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MMsINC code: MMs01720120

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C19H23ClN2O4S/c1-4-22(5-2)27(24,25)18-12-15(9-10-17(18)20)19(23)21-13-14-7-6-8-16(11-14)26-3/h6-12H,4-5,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7061 kcal/mol

Physical Properties
Molecular Weight: 410.922 g/mol	logS: -4.65156	SlogP: 3.5755	Reactive groups: 0

Topological Properties
Globularity: 0.052481	Sterimol/B1: 3.11645	Sterimol/B2: 3.11705	Sterimol/B3: 5.6272
Sterimol/B4: 6.19175	Sterimol/L: 19.3752

Surface and Volume Properties
Accessible surface: 655.385	Positive charged surface: 399.203	Negative charged surface: 256.182	Volume: 369.75
Hydrophobic surface: 510.703	Hydrophilic surface: 144.682

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.