MMsINC Database Search


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MMsINC code: MMs00326302

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S(O)(=O)(=O)c1cc(N)ccc1Nc1ccc(N)cc1

InChI:

InChI=1/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5281 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -2.49703	SlogP: 1.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0480799	Sterimol/B1: 2.23708	Sterimol/B2: 3.68284	Sterimol/B3: 3.80838
Sterimol/B4: 5.68486	Sterimol/L: 13.66

Surface and Volume Properties
Accessible surface: 471.367	Positive charged surface: 268.849	Negative charged surface: 202.518	Volume: 237.125
Hydrophobic surface: 231.506	Hydrophilic surface: 239.861

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00326303
ASINEX-ZINC04342760