MMsINC Database Search


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MMsINC code: MMs02646934

Type: Ionized
Formula: C₁₃H₉N₂O₄S-

SMILES:

S(Cc1ncccc1)c1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H10N2O4S/c16-13(17)9-4-5-12(11(7-9)15(18)19)20-8-10-3-1-2-6-14-10/h1-7H,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0214 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -4.08904	SlogP: 1.912	Reactive groups: 0

Topological Properties
Globularity: 0.0334247	Sterimol/B1: 2.878	Sterimol/B2: 2.94925	Sterimol/B3: 3.34516
Sterimol/B4: 5.91754	Sterimol/L: 15.8969

Surface and Volume Properties
Accessible surface: 492.527	Positive charged surface: 212.757	Negative charged surface: 279.77	Volume: 246.375
Hydrophobic surface: 280.961	Hydrophilic surface: 211.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02646933
PUBCHEM-ZINC00258262