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MMsINC code: MMs00978534

Type: Ionized
Formula: C₂₀H₂₉ClN₃O₂S+

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCC[NH+](CCCC)CC)c2cc1

InChI:

InChI=1/C20H28ClN3O2S/c1-4-6-10-24(5-2)11-9-22-19(25)14-27-18-13-20(26)23(3)17-12-15(21)7-8-16(17)18/h7-8,12-13H,4-6,9-11,14H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3112 kcal/mol

Physical Properties
Molecular Weight: 410.99 g/mol	logS: -5.3184	SlogP: 2.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0664386	Sterimol/B1: 2.72551	Sterimol/B2: 3.17059	Sterimol/B3: 6.01656
Sterimol/B4: 6.72457	Sterimol/L: 20.6261

Surface and Volume Properties
Accessible surface: 723.297	Positive charged surface: 470.42	Negative charged surface: 252.877	Volume: 402.5
Hydrophobic surface: 553.001	Hydrophilic surface: 170.296

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

search links for this molecule:

Parent related molecule:

MMs00978533
CHEMDIV-ZINC05008512