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MMsINC code: MMs02010391

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)C(=O)NCCn1cc(SCC(=O)N)c2c1cccc2

InChI:

InChI=1/C19H18ClN3O2S/c20-14-7-5-13(6-8-14)19(25)22-9-10-23-11-17(26-12-18(21)24)15-3-1-2-4-16(15)23/h1-8,11H,9-10,12H2,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9514 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -5.54351	SlogP: 3.5685	Reactive groups: 0

Topological Properties
Globularity: 0.0481728	Sterimol/B1: 2.62323	Sterimol/B2: 3.67871	Sterimol/B3: 4.06269
Sterimol/B4: 10.441	Sterimol/L: 19.6093

Surface and Volume Properties
Accessible surface: 658.675	Positive charged surface: 337.447	Negative charged surface: 315.384	Volume: 352.625
Hydrophobic surface: 465.246	Hydrophilic surface: 193.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.