MMsINC Database Search


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MMsINC code: MMs00712252

Type: Neutral
Formula: C₁₃H₉ClN₄S

SMILES:

Clc1ccc(cc1)-c1nc(sc1)Nc1ncccn1

InChI:

InChI=1/C13H9ClN4S/c14-10-4-2-9(3-5-10)11-8-19-13(17-11)18-12-15-6-1-7-16-12/h1-8H,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8015 kcal/mol

Physical Properties
Molecular Weight: 288.762 g/mol	logS: -5.11064	SlogP: 3.9971	Reactive groups: 0

Topological Properties
Globularity: 3.27067e-07	Sterimol/B1: 2.17856	Sterimol/B2: 2.19144	Sterimol/B3: 3.68291
Sterimol/B4: 4.28878	Sterimol/L: 17.445

Surface and Volume Properties
Accessible surface: 493.532	Positive charged surface: 264.09	Negative charged surface: 229.442	Volume: 253.375
Hydrophobic surface: 421.03	Hydrophilic surface: 72.502

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.