MMsINC Database Search


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MMsINC code: MMs01227606

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C12H13N3O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0172 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -2.48848	SlogP: 1.6518	Reactive groups: 0

Topological Properties
Globularity: 0.187414	Sterimol/B1: 2.50022	Sterimol/B2: 3.8719	Sterimol/B3: 5.21123
Sterimol/B4: 5.89201	Sterimol/L: 12.1587

Surface and Volume Properties
Accessible surface: 459.531	Positive charged surface: 273.639	Negative charged surface: 185.892	Volume: 234
Hydrophobic surface: 255.731	Hydrophilic surface: 203.8

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.