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MMsINC code: MMs03394433

Type: Neutral
Formula: C₁₈H₁₇ClN₄OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc2CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5202 kcal/mol

Physical Properties
Molecular Weight: 372.88 g/mol	logS: -4.74929	SlogP: 3.59175	Reactive groups: 0

Topological Properties
Globularity: 0.0154844	Sterimol/B1: 2.91422	Sterimol/B2: 3.29569	Sterimol/B3: 3.64828
Sterimol/B4: 8.35302	Sterimol/L: 19.1739

Surface and Volume Properties
Accessible surface: 626.967	Positive charged surface: 377.466	Negative charged surface: 249.502	Volume: 337.625
Hydrophobic surface: 474.504	Hydrophilic surface: 152.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03394434
PUBCHEM-ZINC05810392