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MMsINC code: MMs03394428

Type: Ionized
Formula: C₁₈H₁₇Cl₂N₄OS+

SMILES:

Clc1cc(Cl)ccc1NC(=O)CSc1nc2CC[NH+](Cc2cc1C#N)C

InChI:

InChI=1/C18H16Cl2N4OS/c1-24-5-4-15-12(9-24)6-11(8-21)18(23-15)26-10-17(25)22-16-3-2-13(19)7-14(16)20/h2-3,6-7H,4-5,9-10H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5245 kcal/mol

Physical Properties
Molecular Weight: 408.333 g/mol	logS: -5.45919	SlogP: 2.82805	Reactive groups: 0

Topological Properties
Globularity: 0.0572967	Sterimol/B1: 3.07875	Sterimol/B2: 4.17499	Sterimol/B3: 4.83435
Sterimol/B4: 8.01706	Sterimol/L: 20.0523

Surface and Volume Properties
Accessible surface: 661.955	Positive charged surface: 357.662	Negative charged surface: 304.293	Volume: 359
Hydrophobic surface: 474.097	Hydrophilic surface: 187.858

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:

MMs03394427
PUBCHEM-ZINC05810380