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MMsINC code: MMs02039762

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2ccccc2OC)nc1

InChI:

InChI=1/C19H18ClN3O2S/c1-25-17-5-3-2-4-15(17)18(24)21-10-11-26-19-22-12-16(23-19)13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7952 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.73256	SlogP: 4.2608	Reactive groups: 0

Topological Properties
Globularity: 0.00306512	Sterimol/B1: 2.37713	Sterimol/B2: 2.37974	Sterimol/B3: 2.5704
Sterimol/B4: 6.91107	Sterimol/L: 22.6286

Surface and Volume Properties
Accessible surface: 676.709	Positive charged surface: 396.012	Negative charged surface: 280.697	Volume: 352.5
Hydrophobic surface: 553.152	Hydrophilic surface: 123.557

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.