MMsINC Database Search


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MMsINC code: MMs00505594

Type: Neutral
Formula: C₁₃H₁₁N₅O₂S

SMILES:

S(=O)(=O)(n1nc(nc1N)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C13H11N5O2S/c14-13-16-12(10-5-4-8-15-9-10)17-18(13)21(19,20)11-6-2-1-3-7-11/h1-9H,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.663 kcal/mol

Physical Properties
Molecular Weight: 301.33 g/mol	logS: -3.67448	SlogP: 1.1593	Reactive groups: 0

Topological Properties
Globularity: 0.0925229	Sterimol/B1: 2.18577	Sterimol/B2: 3.2887	Sterimol/B3: 5.8229
Sterimol/B4: 6.4999	Sterimol/L: 14.5571

Surface and Volume Properties
Accessible surface: 502.315	Positive charged surface: 286.603	Negative charged surface: 215.712	Volume: 255.75
Hydrophobic surface: 341.752	Hydrophilic surface: 160.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.