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MMsINC code: MMs01027144

Type: Ionized
Formula: C₂₁H₂₃ClN₃OS+

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)N2CC[NH+](CC2)CC)cccc3)cc1

InChI:

InChI=1/C21H22ClN3OS/c1-2-24-11-13-25(14-12-24)21(26)19-20(17-5-3-4-6-18(17)23-19)27-16-9-7-15(22)8-10-16/h3-10,23H,2,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0052 kcal/mol

Physical Properties
Molecular Weight: 400.954 g/mol	logS: -5.79694	SlogP: 3.3331	Reactive groups: 0

Topological Properties
Globularity: 0.121034	Sterimol/B1: 2.24423	Sterimol/B2: 5.16452	Sterimol/B3: 6.32993
Sterimol/B4: 6.45679	Sterimol/L: 18.0733

Surface and Volume Properties
Accessible surface: 659.077	Positive charged surface: 394.445	Negative charged surface: 262.208	Volume: 384
Hydrophobic surface: 560.431	Hydrophilic surface: 98.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01027143
CHEMDIV-ZINC06798784