MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00302138

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2ccccc2)c(O)cc1

InChI:

InChI=1/C13H12N2O4S/c14-20(18,19)10-6-7-12(16)11(8-10)15-13(17)9-4-2-1-3-5-9/h1-8H,(H4,14,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1705 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -3.24392	SlogP: 1.6161	Reactive groups: 0

Topological Properties
Globularity: 0.0354671	Sterimol/B1: 2.7444	Sterimol/B2: 3.52961	Sterimol/B3: 4.61123
Sterimol/B4: 5.01636	Sterimol/L: 15.3506

Surface and Volume Properties
Accessible surface: 493.828	Positive charged surface: 225.974	Negative charged surface: 267.854	Volume: 248.75
Hydrophobic surface: 311.594	Hydrophilic surface: 182.234

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00302137
ASINEX-ZINC04078544