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MMsINC code: MMs00959229

Type: Ionized
Formula: C₂₁H₂₅ClN₃OS+

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7219 kcal/mol

Physical Properties
Molecular Weight: 402.97 g/mol	logS: -6.10053	SlogP: 3.6613	Reactive groups: 0

Topological Properties
Globularity: 0.0293701	Sterimol/B1: 2.53452	Sterimol/B2: 4.73219	Sterimol/B3: 6.76918
Sterimol/B4: 8.20488	Sterimol/L: 18.6039

Surface and Volume Properties
Accessible surface: 712.224	Positive charged surface: 420.279	Negative charged surface: 288.517	Volume: 390.75
Hydrophobic surface: 595.421	Hydrophilic surface: 116.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00959228
CHEMDIV-ZINC04874252