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MMsINC code: MMs02316137

Type: Neutral
Formula: C₁₂H₁₃N₃O₄S₂

SMILES:

S(=O)(=O)(c1cc(S(=O)(=O)N)c(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C12H13N3O4S2/c13-8-1-3-9(4-2-8)20(16,17)10-5-6-11(14)12(7-10)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1381 kcal/mol

Physical Properties
Molecular Weight: 327.385 g/mol	logS: -3.0178	SlogP: 0.3312	Reactive groups: 0

Topological Properties
Globularity: 0.143883	Sterimol/B1: 3.08622	Sterimol/B2: 3.62253	Sterimol/B3: 4.4743
Sterimol/B4: 5.91655	Sterimol/L: 13.872

Surface and Volume Properties
Accessible surface: 507.428	Positive charged surface: 254.849	Negative charged surface: 252.579	Volume: 260.125
Hydrophobic surface: 217.86	Hydrophilic surface: 289.568

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

MMs02316138
NCID-ZINC01682367