MMsINC Database Search


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MMsINC code: MMs03173463

Type: Ionized
Formula: C₁₄H₁₀N₂O₅S-2

SMILES:

S(=O)([O-])(=[NH])c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12N2O5S/c15-22(20,21)10-5-3-4-9(8-10)13(17)16-12-7-2-1-6-11(12)14(18)19/h1-8H,(H4,15,16,17,18,19,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8916 kcal/mol

Physical Properties
Molecular Weight: 318.309 g/mol	logS: -3.83572	SlogP: 0.274	Reactive groups: 0

Topological Properties
Globularity: 0.0354074	Sterimol/B1: 3.02141	Sterimol/B2: 3.48551	Sterimol/B3: 3.49544
Sterimol/B4: 5.65544	Sterimol/L: 15.8529

Surface and Volume Properties
Accessible surface: 506.389	Positive charged surface: 206.615	Negative charged surface: 299.774	Volume: 261.5
Hydrophobic surface: 298.278	Hydrophilic surface: 208.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 5	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:

MMs03173462
PUBCHEM-ZINC04802292