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MMsINC code: MMs01810558

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)c3ccc(OC)cc3)nc2nc1

InChI:

InChI=1/C15H12ClN3O2S/c1-21-11-4-2-9(3-5-11)13(20)8-22-15-18-12-6-10(16)7-17-14(12)19-15/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0201 kcal/mol

Physical Properties
Molecular Weight: 333.799 g/mol	logS: -6.29056	SlogP: 3.5949	Reactive groups: 0

Topological Properties
Globularity: 0.00441387	Sterimol/B1: 2.37598	Sterimol/B2: 2.37631	Sterimol/B3: 2.54896
Sterimol/B4: 7.12344	Sterimol/L: 18.8609

Surface and Volume Properties
Accessible surface: 566.35	Positive charged surface: 313.927	Negative charged surface: 252.423	Volume: 288.75
Hydrophobic surface: 409.843	Hydrophilic surface: 156.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.