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MMsINC code: MMs02819173

Type: Neutral
Formula: C₁₁H₁₃N₇O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)Nc2nc(N)cc(n2)N)cc1

InChI:

InChI=1/C11H13N7O3S/c12-8-5-9(13)17-10(16-8)18-11(19)15-6-1-3-7(4-2-6)22(14,20)21/h1-5H,(H2,14,20,21)(H6,12,13,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.9113 kcal/mol

Physical Properties
Molecular Weight: 323.337 g/mol	logS: -3.04754	SlogP: -0.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0220253	Sterimol/B1: 2.53677	Sterimol/B2: 3.70117	Sterimol/B3: 4.41155
Sterimol/B4: 4.46615	Sterimol/L: 17.5106

Surface and Volume Properties
Accessible surface: 537.783	Positive charged surface: 338.1	Negative charged surface: 199.683	Volume: 261.375
Hydrophobic surface: 157.975	Hydrophilic surface: 379.808

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02819174
PUBCHEM-ZINC01714324