MMsINC Database Search


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MMsINC code: MMs02916228

Type: Neutral
Formula: C₁₆H₁₃N₅O₆S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H13N5O6S2/c22-21(23)14-4-1-2-5-15(14)29(26,27)19-12-6-8-13(9-7-12)28(24,25)20-16-17-10-3-11-18-16/h1-11,19H,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2353 kcal/mol

Physical Properties
Molecular Weight: 435.441 g/mol	logS: -5.00339	SlogP: 1.9864	Reactive groups: 0

Topological Properties
Globularity: 0.176797	Sterimol/B1: 2.7591	Sterimol/B2: 3.48632	Sterimol/B3: 5.80552
Sterimol/B4: 7.9798	Sterimol/L: 13.4674

Surface and Volume Properties
Accessible surface: 585.771	Positive charged surface: 286.235	Negative charged surface: 299.536	Volume: 333.125
Hydrophobic surface: 338.83	Hydrophilic surface: 246.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.