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MMsINC code: MMs00245391

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1cc(ccc1)C(=O)N(Cc1sccc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C21H16ClN3O2S/c22-15-6-3-5-14(11-15)21(27)25(12-16-7-4-10-28-16)13-19-23-18-9-2-1-8-17(18)20(26)24-19/h1-11H,12-13H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.2 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -6.33479	SlogP: 4.7839	Reactive groups: 0

Topological Properties
Globularity: 0.18536	Sterimol/B1: 3.46252	Sterimol/B2: 3.70449	Sterimol/B3: 5.43023
Sterimol/B4: 8.53968	Sterimol/L: 15.5811

Surface and Volume Properties
Accessible surface: 618.583	Positive charged surface: 287.179	Negative charged surface: 331.404	Volume: 358.5
Hydrophobic surface: 529.056	Hydrophilic surface: 89.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.