MMsINC Database Search


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MMsINC code: MMs03217378

Type: Neutral
Formula: C₁₂H₁₃N₃O₄S₂

SMILES:

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

InChI:

InChI=1/C12H13N3O4S2/c13-9-1-5-11(6-2-9)20(16,17)15-21(18,19)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)=-3.71328 kcal/mol

Physical Properties
Molecular Weight: 327.385 g/mol	logS: -2.99421	SlogP: 0.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0597945	Sterimol/B1: 3.48789	Sterimol/B2: 3.63992	Sterimol/B3: 4.47587
Sterimol/B4: 4.51172	Sterimol/L: 15.9725

Surface and Volume Properties
Accessible surface: 500.451	Positive charged surface: 266.093	Negative charged surface: 234.358	Volume: 264
Hydrophobic surface: 254.508	Hydrophilic surface: 245.943

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.