MMsINC Database Search


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

MMsINC code: MMs02878597

Type: Ionized
Formula: C₉H₁₀NO₅S₂-

SMILES:

S(CCCS(=O)(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H11NO5S2/c11-10(12)8-4-1-2-5-9(8)16-6-3-7-17(13,14)15/h1-2,4-5H,3,6-7H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2194 kcal/mol

Physical Properties
Molecular Weight: 276.313 g/mol	logS: -3.49035	SlogP: 1.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0594955	Sterimol/B1: 2.7067	Sterimol/B2: 3.43422	Sterimol/B3: 4.01378
Sterimol/B4: 5.65741	Sterimol/L: 14.1205

Surface and Volume Properties
Accessible surface: 461.567	Positive charged surface: 175.84	Negative charged surface: 285.727	Volume: 216.25
Hydrophobic surface: 239.444	Hydrophilic surface: 222.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02878596
PUBCHEM-ZINC02165044