MMsINC Database Search


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MMsINC code: MMs03792402

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C19H16ClN3O3S/c20-17-10-9-14(19(24)22-13-16-8-4-5-11-21-16)12-18(17)27(25,26)23-15-6-2-1-3-7-15/h1-12,23H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8722 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -4.58982	SlogP: 3.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0979277	Sterimol/B1: 2.54781	Sterimol/B2: 3.57442	Sterimol/B3: 4.48775
Sterimol/B4: 8.19196	Sterimol/L: 16.305

Surface and Volume Properties
Accessible surface: 632.619	Positive charged surface: 332.083	Negative charged surface: 300.536	Volume: 348.125
Hydrophobic surface: 499.593	Hydrophilic surface: 133.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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.