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MMsINC code: MMs01027155

Type: Ionized
Formula: C₂₁H₂₅ClN₃OS+

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCC[NH+](CC)CC)cccc3)cc1

InChI:

InChI=1/C21H24ClN3OS/c1-3-25(4-2)14-13-23-21(26)19-20(17-7-5-6-8-18(17)24-19)27-16-11-9-15(22)10-12-16/h5-12,24H,3-4,13-14H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4458 kcal/mol

Physical Properties
Molecular Weight: 402.97 g/mol	logS: -6.0813	SlogP: 3.627	Reactive groups: 0

Topological Properties
Globularity: 0.170093	Sterimol/B1: 2.51062	Sterimol/B2: 4.2124	Sterimol/B3: 6.50641
Sterimol/B4: 8.378	Sterimol/L: 15.1393

Surface and Volume Properties
Accessible surface: 619.821	Positive charged surface: 377.824	Negative charged surface: 239.317	Volume: 389.875
Hydrophobic surface: 535.977	Hydrophilic surface: 83.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01027154
CHEMDIV-ZINC06798793