MMsINC Database Search


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MMsINC code: MMs02223106

Type: Neutral
Formula: C₁₃H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Cc1cc(OC)c(OC)cc1)c1cncnc1N

InChI:

InChI=1/C13H15N3O4S/c1-19-10-4-3-9(5-11(10)20-2)7-21(17,18)12-6-15-8-16-13(12)14/h3-6,8H,7H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1851 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -2.32923	SlogP: 1.3163	Reactive groups: 0

Topological Properties
Globularity: 0.0361663	Sterimol/B1: 2.499	Sterimol/B2: 2.96963	Sterimol/B3: 3.40093
Sterimol/B4: 7.14639	Sterimol/L: 16.4929

Surface and Volume Properties
Accessible surface: 515.719	Positive charged surface: 378.157	Negative charged surface: 137.561	Volume: 266.5
Hydrophobic surface: 336.388	Hydrophilic surface: 179.331

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.