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MMsINC code: MMs03394434

Type: Ionized
Formula: C₁₈H₁₈ClN₄OS+

SMILES:

Clc1ccccc1NC(=O)CSc1nc2CC[NH+](Cc2cc1C#N)C

InChI:

InChI=1/C18H17ClN4OS/c1-23-7-6-15-13(10-23)8-12(9-20)18(22-15)25-11-17(24)21-16-5-3-2-4-14(16)19/h2-5,8H,6-7,10-11H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3036 kcal/mol

Physical Properties
Molecular Weight: 373.888 g/mol	logS: -4.7249	SlogP: 2.17465	Reactive groups: 0

Topological Properties
Globularity: 0.0571135	Sterimol/B1: 3.1771	Sterimol/B2: 4.1172	Sterimol/B3: 4.88593
Sterimol/B4: 7.84688	Sterimol/L: 18.9387

Surface and Volume Properties
Accessible surface: 637.93	Positive charged surface: 378.752	Negative charged surface: 259.178	Volume: 343.125
Hydrophobic surface: 449.321	Hydrophilic surface: 188.609

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:

MMs03394433
PUBCHEM-ZINC05810392