MMsINC Database Search


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MMsINC code: MMs01338060

Type: Neutral
Formula: C₁₃H₁₁N₃OS₂

SMILES:

s1c2c(nc1CCC(=O)Nc1sccn1)cccc2

InChI:

InChI=1/C13H11N3OS2/c17-11(16-13-14-7-8-18-13)5-6-12-15-9-3-1-2-4-10(9)19-12/h1-4,7-8H,5-6H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5811 kcal/mol

Physical Properties
Molecular Weight: 289.383 g/mol	logS: -3.28656	SlogP: 3.32407	Reactive groups: 0

Topological Properties
Globularity: 0.0370322	Sterimol/B1: 2.8662	Sterimol/B2: 2.92039	Sterimol/B3: 3.46355
Sterimol/B4: 5.05028	Sterimol/L: 17.7731

Surface and Volume Properties
Accessible surface: 512.268	Positive charged surface: 287.71	Negative charged surface: 224.558	Volume: 254.5
Hydrophobic surface: 418.249	Hydrophilic surface: 94.019

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.