MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03795294

Type: Neutral
Formula: C₉H₁₀N₂O₅S

SMILES:

S1(OC(C(N)CO1)c1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.055 kcal/mol

Physical Properties
Molecular Weight: 258.254 g/mol	logS: -2.75864	SlogP: 0.6842	Reactive groups: 0

Topological Properties
Globularity: 0.119073	Sterimol/B1: 2.56	Sterimol/B2: 3.05175	Sterimol/B3: 4.06519
Sterimol/B4: 4.74754	Sterimol/L: 12.4237

Surface and Volume Properties
Accessible surface: 411.808	Positive charged surface: 220.986	Negative charged surface: 190.822	Volume: 200.375
Hydrophobic surface: 190.153	Hydrophilic surface: 221.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.