MMsINC Database Search


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MMsINC code: MMs00066037

Type: Neutral
Formula: C₁₃H₁₁N₇OS

SMILES:

S(CC(=O)Nc1ncccn1)c1nnnn1-c1ccccc1

InChI:

InChI=1/C13H11N7OS/c21-11(16-12-14-7-4-8-15-12)9-22-13-17-18-19-20(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3183 kcal/mol

Physical Properties
Molecular Weight: 313.345 g/mol	logS: -4.1775	SlogP: 1.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0136943	Sterimol/B1: 2.42583	Sterimol/B2: 2.71326	Sterimol/B3: 2.83369
Sterimol/B4: 7.55743	Sterimol/L: 17.3963

Surface and Volume Properties
Accessible surface: 539.334	Positive charged surface: 300.074	Negative charged surface: 205.619	Volume: 269.75
Hydrophobic surface: 388.889	Hydrophilic surface: 150.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.