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MMsINC code: MMs01716318

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)C(=O)NCCCC(=O)Nc1cc2sc(nc2cc1)C

InChI:

InChI=1/C19H18ClN3O2S/c1-12-22-16-9-8-15(11-17(16)26-12)23-18(24)3-2-10-21-19(25)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3687 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -5.02282	SlogP: 4.40682	Reactive groups: 0

Topological Properties
Globularity: 0.00954189	Sterimol/B1: 2.56859	Sterimol/B2: 2.85074	Sterimol/B3: 2.91532
Sterimol/B4: 7.26695	Sterimol/L: 21.7623

Surface and Volume Properties
Accessible surface: 673.106	Positive charged surface: 357.528	Negative charged surface: 315.578	Volume: 348.875
Hydrophobic surface: 565.542	Hydrophilic surface: 107.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.