MMsINC Database Search


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MMsINC code: MMs02326134

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C13H12N2O4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7817 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.99745	SlogP: 0.4331	Reactive groups: 0

Topological Properties
Globularity: 0.263981	Sterimol/B1: 2.53763	Sterimol/B2: 5.33417	Sterimol/B3: 5.48375
Sterimol/B4: 5.48673	Sterimol/L: 11.1798

Surface and Volume Properties
Accessible surface: 473.562	Positive charged surface: 230.54	Negative charged surface: 243.022	Volume: 248.625
Hydrophobic surface: 236.731	Hydrophilic surface: 236.831

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

MMs02326133
NCID-ZINC01695088