MMsINC Database Search


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MMsINC code: MMs02249700

Type: Ionized
Formula: C₁₃H₉N₂O₄S-

SMILES:

S(c1ccccc1N)c1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H10N2O4S/c14-9-3-1-2-4-11(9)20-12-6-5-8(13(16)17)7-10(12)15(18)19/h1-7H,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4514 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -4.9711	SlogP: 1.6917	Reactive groups: 0

Topological Properties
Globularity: 0.130757	Sterimol/B1: 2.75858	Sterimol/B2: 3.72804	Sterimol/B3: 4.89656
Sterimol/B4: 5.45684	Sterimol/L: 13.5522

Surface and Volume Properties
Accessible surface: 468.073	Positive charged surface: 185.517	Negative charged surface: 282.556	Volume: 244
Hydrophobic surface: 246.659	Hydrophilic surface: 221.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02249699
NCID-ZINC01595374