MMsINC Database Search


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MMsINC code: MMs03083514

Type: Neutral
Formula: C₁₀H₁₀N₆O₄S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N6O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H3,11,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5154 kcal/mol

Physical Properties
Molecular Weight: 310.294 g/mol	logS: -3.2683	SlogP: 0.358	Reactive groups: 0

Topological Properties
Globularity: 0.0392784	Sterimol/B1: 3.04	Sterimol/B2: 3.61751	Sterimol/B3: 4.05734
Sterimol/B4: 4.92247	Sterimol/L: 15.2851

Surface and Volume Properties
Accessible surface: 488.949	Positive charged surface: 249.744	Negative charged surface: 239.205	Volume: 238.25
Hydrophobic surface: 150.471	Hydrophilic surface: 338.478

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

MMs03083515
PUBCHEM-ZINC03892577