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MMsINC code: MMs00237539

Type: Neutral
Formula: C₁₆H₁₂ClN₅OS

SMILES:

Clc1c2c([nH]c3nc(SCc4ncccc4)nnc23)c(OC)cc1

InChI:

InChI=1/C16H12ClN5OS/c1-23-11-6-5-10(17)12-13(11)19-15-14(12)21-22-16(20-15)24-8-9-4-2-3-7-18-9/h2-7H,8H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6073 kcal/mol

Physical Properties
Molecular Weight: 357.825 g/mol	logS: -6.22093	SlogP: 4.1218	Reactive groups: 0

Topological Properties
Globularity: 0.0229707	Sterimol/B1: 2.51237	Sterimol/B2: 3.4725	Sterimol/B3: 3.80911
Sterimol/B4: 7.29362	Sterimol/L: 19.1649

Surface and Volume Properties
Accessible surface: 588.605	Positive charged surface: 339.175	Negative charged surface: 243.215	Volume: 305.625
Hydrophobic surface: 448.019	Hydrophilic surface: 140.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.