MMsINC Database Search


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MMsINC code: MMs02458278

Type: Neutral
Formula: C₁₂H₁₆N₄O₆S

SMILES:

S(=O)(=O)(NC)c1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1

InChI:

InChI=1/C12H16N4O6S/c1-13-23(21,22)9-7-10(15(17)18)12(11(8-9)16(19)20)14-5-3-2-4-6-14/h7-8,13H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.414 kcal/mol

Physical Properties
Molecular Weight: 344.348 g/mol	logS: -3.48488	SlogP: 1.4014	Reactive groups: 0

Topological Properties
Globularity: 0.111635	Sterimol/B1: 2.35989	Sterimol/B2: 4.94784	Sterimol/B3: 5.03854
Sterimol/B4: 5.40017	Sterimol/L: 13.9391

Surface and Volume Properties
Accessible surface: 503.961	Positive charged surface: 281.453	Negative charged surface: 222.508	Volume: 274.25
Hydrophobic surface: 285.011	Hydrophilic surface: 218.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.