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MMsINC code: MMs00185682

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C20H18ClN3O3S/c21-17-6-8-18(9-7-17)24(28(26,27)19-4-2-1-3-5-19)15-20(25)23-14-16-10-12-22-13-11-16/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9265 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.53892	SlogP: 3.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0892084	Sterimol/B1: 2.85722	Sterimol/B2: 3.16078	Sterimol/B3: 4.90475
Sterimol/B4: 11.1029	Sterimol/L: 16.7194

Surface and Volume Properties
Accessible surface: 664.391	Positive charged surface: 367.713	Negative charged surface: 296.678	Volume: 369.125
Hydrophobic surface: 561.419	Hydrophilic surface: 102.972

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.