MMsINC Database Search


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MMsINC code: MMs01239792

Type: Ionized
Formula: C₁₃H₈NO₄S-

SMILES:

S(c1ccc(cc1[N+](=O)[O-])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H9NO4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0117 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -5.25022	SlogP: 2.1095	Reactive groups: 0

Topological Properties
Globularity: 0.137354	Sterimol/B1: 3.04329	Sterimol/B2: 4.00044	Sterimol/B3: 4.97073
Sterimol/B4: 5.39213	Sterimol/L: 13.4484

Surface and Volume Properties
Accessible surface: 458.691	Positive charged surface: 165.846	Negative charged surface: 292.845	Volume: 235.625
Hydrophobic surface: 265.948	Hydrophilic surface: 192.743

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

MMs01239791
ENAMINE-ZINC01386992