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MMsINC code: MMs00386950

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

ClCCC(=O)N(Cc1sccc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H16ClN3O2S/c18-8-7-16(22)21(10-12-4-3-9-24-12)11-15-19-14-6-2-1-5-13(14)17(23)20-15/h1-6,9H,7-8,10-11H2,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.881 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -4.4798	SlogP: 3.4456	Reactive groups: 1

Topological Properties
Globularity: 0.173809	Sterimol/B1: 3.45643	Sterimol/B2: 4.27321	Sterimol/B3: 5.51932
Sterimol/B4: 7.56265	Sterimol/L: 15.822

Surface and Volume Properties
Accessible surface: 588.66	Positive charged surface: 295.739	Negative charged surface: 292.921	Volume: 321.375
Hydrophobic surface: 416.94	Hydrophilic surface: 171.72

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.