MMsINC Database Search


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MMsINC code: MMs00626751

Type: Neutral
Formula: C₁₃H₁₁N₃OS₃

SMILES:

s1c(cnc1NC(=O)CSc1sc2c(n1)cccc2)C

InChI:

InChI=1/C13H11N3OS3/c1-8-6-14-12(19-8)16-11(17)7-18-13-15-9-4-2-3-5-10(9)20-13/h2-6H,7H2,1H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.002 kcal/mol

Physical Properties
Molecular Weight: 321.449 g/mol	logS: -5.47432	SlogP: 3.79202	Reactive groups: 0

Topological Properties
Globularity: 0.00357814	Sterimol/B1: 2.37579	Sterimol/B2: 2.51203	Sterimol/B3: 3.68571
Sterimol/B4: 4.16932	Sterimol/L: 19.4159

Surface and Volume Properties
Accessible surface: 545.239	Positive charged surface: 288.102	Negative charged surface: 257.137	Volume: 274.75
Hydrophobic surface: 404.594	Hydrophilic surface: 140.645

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.