MMsINC Database Search


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MMsINC code: MMs02934402

Type: Ionized
Formula: C₁₃H₁₂N₃O₆S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H12N3O6S2/c14-23(19,20)11-7-5-10(6-8-11)9-15-24(21,22)13-4-2-1-3-12(13)16(17)18/h1-8,15H,9H2,(H-,14,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4355 kcal/mol

Physical Properties
Molecular Weight: 370.386 g/mol	logS: -4.03199	SlogP: 1.3113	Reactive groups: 0

Topological Properties
Globularity: 0.0937703	Sterimol/B1: 2.24604	Sterimol/B2: 4.08373	Sterimol/B3: 4.39069
Sterimol/B4: 6.21863	Sterimol/L: 15.9324

Surface and Volume Properties
Accessible surface: 544.232	Positive charged surface: 202.752	Negative charged surface: 341.48	Volume: 289
Hydrophobic surface: 304.215	Hydrophilic surface: 240.017

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

MMs02934401
PUBCHEM-ZINC02837200