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MMsINC code: MMs00753737

Type: Neutral
Formula: C₁₈H₂₁ClN₄O₃S

SMILES:

Clc1cc(N2CCN(CC2)CC(=O)Nc2ccc(S(=O)(=O)N)cc2)ccc1

InChI:

InChI=1/C18H21ClN4O3S/c19-14-2-1-3-16(12-14)23-10-8-22(9-11-23)13-18(24)21-15-4-6-17(7-5-15)27(20,25)26/h1-7,12H,8-11,13H2,(H,21,24)(H2,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.718 kcal/mol

Physical Properties
Molecular Weight: 408.91 g/mol	logS: -4.31635	SlogP: 1.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0498376	Sterimol/B1: 2.58661	Sterimol/B2: 2.93841	Sterimol/B3: 5.69979
Sterimol/B4: 6.24058	Sterimol/L: 20.1715

Surface and Volume Properties
Accessible surface: 654.606	Positive charged surface: 376.765	Negative charged surface: 277.841	Volume: 355.875
Hydrophobic surface: 473.766	Hydrophilic surface: 180.84

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

MMs00753738
CHEMBRIDGE-ZINC03583128