MMsINC Database Search


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MMsINC code: MMs00164841

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccc3)cc2)cc1

InChI:

InChI=1/C19H16ClN3O4S/c20-14-4-8-16(9-5-14)27-13-19(24)22-15-6-10-17(11-7-15)28(25,26)23-18-3-1-2-12-21-18/h1-12H,13H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9537 kcal/mol

Physical Properties
Molecular Weight: 417.873 g/mol	logS: -4.88094	SlogP: 3.5533	Reactive groups: 0

Topological Properties
Globularity: 0.0338004	Sterimol/B1: 2.40163	Sterimol/B2: 3.26381	Sterimol/B3: 5.09878
Sterimol/B4: 7.09747	Sterimol/L: 20.8051

Surface and Volume Properties
Accessible surface: 657.67	Positive charged surface: 330.93	Negative charged surface: 326.74	Volume: 353.875
Hydrophobic surface: 512.103	Hydrophilic surface: 145.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.