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MMsINC code: MMs02039784

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)COc2ccccc2)nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.434 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.759	SlogP: 4.0174	Reactive groups: 0

Topological Properties
Globularity: 0.00264867	Sterimol/B1: 2.37376	Sterimol/B2: 2.37789	Sterimol/B3: 3.22115
Sterimol/B4: 5.36446	Sterimol/L: 24.8337

Surface and Volume Properties
Accessible surface: 688.935	Positive charged surface: 372.689	Negative charged surface: 316.246	Volume: 357.625
Hydrophobic surface: 545.393	Hydrophilic surface: 143.542

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