MMsINC Database Search


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MMsINC code: MMs01375552

Type: Neutral
Formula: C₁₁H₇N₃OS₂

SMILES:

s1c2c(nc1C(=O)Nc1sccn1)cccc2

InChI:

InChI=1/C11H7N3OS2/c15-9(14-11-12-5-6-16-11)10-13-7-3-1-2-4-8(7)17-10/h1-6H,(H,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9886 kcal/mol

Physical Properties
Molecular Weight: 261.329 g/mol	logS: -3.34317	SlogP: 3.0051	Reactive groups: 0

Topological Properties
Globularity: 2.49894e-07	Sterimol/B1: 2.18501	Sterimol/B2: 2.19216	Sterimol/B3: 3.18578
Sterimol/B4: 4.71321	Sterimol/L: 15.552

Surface and Volume Properties
Accessible surface: 451.321	Positive charged surface: 223.303	Negative charged surface: 228.018	Volume: 218.875
Hydrophobic surface: 342.168	Hydrophilic surface: 109.153

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.