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MMsINC code: MMs00164850

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₄S

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C19H16ClN3O4S/c20-16-5-1-2-6-17(16)27-13-19(24)22-14-8-10-15(11-9-14)28(25,26)23-18-7-3-4-12-21-18/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)=76.6747 kcal/mol

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

Topological Properties
Globularity: 0.0302271	Sterimol/B1: 3.3394	Sterimol/B2: 3.44681	Sterimol/B3: 4.06535
Sterimol/B4: 6.95027	Sterimol/L: 19.8116

Surface and Volume Properties
Accessible surface: 659.649	Positive charged surface: 337.112	Negative charged surface: 322.537	Volume: 354.125
Hydrophobic surface: 520.605	Hydrophilic surface: 139.044

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.