MMsINC Database Search


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MMsINC code: MMs00140852

Type: Neutral
Formula: C₁₃H₉ClN₄S

SMILES:

Clc1ccc(nc1)Nc1scc(n1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2777 kcal/mol

Physical Properties
Molecular Weight: 288.762 g/mol	logS: -3.40102	SlogP: 3.9971	Reactive groups: 0

Topological Properties
Globularity: 0.000436462	Sterimol/B1: 2.11862	Sterimol/B2: 2.37628	Sterimol/B3: 3.21693
Sterimol/B4: 4.80798	Sterimol/L: 16.6553

Surface and Volume Properties
Accessible surface: 490.331	Positive charged surface: 276.955	Negative charged surface: 213.376	Volume: 251.875
Hydrophobic surface: 421.773	Hydrophilic surface: 68.558

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.