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MMsINC code: MMs00419145

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)C)CCCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C17H20ClN3O3S/c1-25(23,24)21(16-6-4-15(18)5-7-16)12-2-3-17(22)20-13-14-8-10-19-11-9-14/h4-11H,2-3,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7116 kcal/mol

Physical Properties
Molecular Weight: 381.884 g/mol	logS: -2.79875	SlogP: 2.864	Reactive groups: 0

Topological Properties
Globularity: 0.0339037	Sterimol/B1: 2.43777	Sterimol/B2: 2.45592	Sterimol/B3: 4.12723
Sterimol/B4: 9.30947	Sterimol/L: 18.1257

Surface and Volume Properties
Accessible surface: 634.375	Positive charged surface: 365.241	Negative charged surface: 269.134	Volume: 339.125
Hydrophobic surface: 509.737	Hydrophilic surface: 124.638

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.