MMsINC Database Search


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

MMsINC code: MMs03215297

Type: Ionized
Formula: C₁₄H₁₂NO₆S-

SMILES:

S(=O)(=O)([O-])c1cc(O)cc2c1cc(N/C(/O)=C\C(=O)C)cc2

InChI:

InChI=1/C14H13NO6S/c1-8(16)4-14(18)15-10-3-2-9-5-11(17)7-13(12(9)6-10)22(19,20)21/h2-7,15,17-18H,1H3,(H,19,20,21)/p-1/b14-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3001 kcal/mol

Physical Properties
Molecular Weight: 322.317 g/mol	logS: -3.39343	SlogP: 1.8498	Reactive groups: 1

Topological Properties
Globularity: 0.0270845	Sterimol/B1: 2.44877	Sterimol/B2: 4.05826	Sterimol/B3: 4.33034
Sterimol/B4: 5.76184	Sterimol/L: 15.8146

Surface and Volume Properties
Accessible surface: 512.573	Positive charged surface: 227.526	Negative charged surface: 276.815	Volume: 264.75
Hydrophobic surface: 283.235	Hydrophilic surface: 229.338

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs03215290
PUBCHEM-ZINC05159461