MMsINC Database Search


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MMsINC code: MMs00260483

Type: Neutral
Formula: C₈H₁₀N₂O₅S

SMILES:

S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=O)N(C)C

InChI:

InChI=1/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6466 kcal/mol

Physical Properties
Molecular Weight: 246.243 g/mol	logS: -2.22145	SlogP: 0.78	Reactive groups: 0

Topological Properties
Globularity: 0.0991557	Sterimol/B1: 2.61039	Sterimol/B2: 3.33726	Sterimol/B3: 4.07841
Sterimol/B4: 4.73701	Sterimol/L: 12.7497

Surface and Volume Properties
Accessible surface: 399.81	Positive charged surface: 207.997	Negative charged surface: 191.813	Volume: 194.375
Hydrophobic surface: 249.549	Hydrophilic surface: 150.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.