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MMsINC code: MMs02069411

Type: Ionized
Formula: C₁₁H₇N₂O₆S₂-

SMILES:

S1\C(=C/c2oc([N+](=O)[O-])cc2)\C(=O)N(CCC(=O)[O-])C1=S

InChI:

InChI=1/C11H8N2O6S2/c14-9(15)3-4-12-10(16)7(21-11(12)20)5-6-1-2-8(19-6)13(17)18/h1-2,5H,3-4H2,(H,14,15)/p-1/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8769 kcal/mol

Physical Properties
Molecular Weight: 327.317 g/mol	logS: -5.22922	SlogP: 0.529	Reactive groups: 0

Topological Properties
Globularity: 0.0303313	Sterimol/B1: 2.56124	Sterimol/B2: 2.75555	Sterimol/B3: 3.53463
Sterimol/B4: 7.13931	Sterimol/L: 16.2854

Surface and Volume Properties
Accessible surface: 507.299	Positive charged surface: 177.383	Negative charged surface: 329.916	Volume: 250.5
Hydrophobic surface: 173.721	Hydrophilic surface: 333.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02069410
IFLAB-ZINC04942278