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MMsINC code: MMs00116291

Type: Ionized
Formula: C₁₅H₁₃N₂O₅S-

SMILES:

S(NC(Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H14N2O5S/c18-11-7-5-10(6-8-11)9-12(15(19)20)16-23-14-4-2-1-3-13(14)17(21)22/h1-8,12,16,18H,9H2,(H,19,20)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8416 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -4.61751	SlogP: 1.25827	Reactive groups: 0

Topological Properties
Globularity: 0.0912612	Sterimol/B1: 3.22639	Sterimol/B2: 3.66483	Sterimol/B3: 4.17034
Sterimol/B4: 7.36005	Sterimol/L: 13.5758

Surface and Volume Properties
Accessible surface: 514.598	Positive charged surface: 237.584	Negative charged surface: 277.014	Volume: 286.25
Hydrophobic surface: 330.739	Hydrophilic surface: 183.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00116290
ASINEX-ZINC00311950