MMsINC Database Search


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MMsINC code: MMs01632420

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H19ClN2O4S/c1-20(2)25(22,23)14-8-9-16(18)15(10-14)17(21)19-11-12-4-6-13(24-3)7-5-12/h4-10H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4386 kcal/mol

Physical Properties
Molecular Weight: 382.868 g/mol	logS: -3.99714	SlogP: 2.7953	Reactive groups: 0

Topological Properties
Globularity: 0.0799722	Sterimol/B1: 2.38752	Sterimol/B2: 3.16064	Sterimol/B3: 4.79339
Sterimol/B4: 9.47908	Sterimol/L: 15.7205

Surface and Volume Properties
Accessible surface: 626.291	Positive charged surface: 393.289	Negative charged surface: 233.002	Volume: 336.625
Hydrophobic surface: 522.312	Hydrophilic surface: 103.979

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.