MMsINC Database Search


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MMsINC code: MMs02990603

Type: Neutral
Formula: C₉H₈N₄O₄S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C9H8N4O4S2/c1-6-10-11-9(18-6)12-19(16,17)8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5821 kcal/mol

Physical Properties
Molecular Weight: 300.319 g/mol	logS: -3.76745	SlogP: 1.55552	Reactive groups: 0

Topological Properties
Globularity: 0.189726	Sterimol/B1: 3.56745	Sterimol/B2: 3.64308	Sterimol/B3: 5.05339
Sterimol/B4: 5.34948	Sterimol/L: 12.0442

Surface and Volume Properties
Accessible surface: 449.475	Positive charged surface: 179.684	Negative charged surface: 269.791	Volume: 225.5
Hydrophobic surface: 285.074	Hydrophilic surface: 164.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.