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MMsINC code: MMs00979725

Type: Ionized
Formula: C₂₁H₂₇ClN₃O₂S+

SMILES:

Clc1cc2c(nc3c(CCCC3)c2SCC(=O)NCC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C21H26ClN3O2S/c22-15-5-6-19-17(13-15)21(16-3-1-2-4-18(16)24-19)28-14-20(26)23-7-8-25-9-11-27-12-10-25/h5-6,13H,1-4,7-12,14H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7149 kcal/mol

Physical Properties
Molecular Weight: 420.985 g/mol	logS: -5.15547	SlogP: 1.89034	Reactive groups: 0

Topological Properties
Globularity: 0.033941	Sterimol/B1: 3.08804	Sterimol/B2: 3.64854	Sterimol/B3: 3.77142
Sterimol/B4: 9.78946	Sterimol/L: 18.3552

Surface and Volume Properties
Accessible surface: 702.94	Positive charged surface: 485.985	Negative charged surface: 213.486	Volume: 397.25
Hydrophobic surface: 582.555	Hydrophilic surface: 120.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00979724
CHEMDIV-ZINC05025962