MMsINC Database Search


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

MMsINC code: MMs03263456

Type: Ionized
Formula: C₁₅H₁₅N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(C)c(Nc2ccccc2C(O)=O)c1C

InChI:

InChI=1/C15H16N2O4S/c1-9-7-8-13(22(16,20)21)10(2)14(9)17-12-6-4-3-5-11(12)15(18)19/h3-8,17H,1-2H3,(H3,16,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3625 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -3.54654	SlogP: 2.71684	Reactive groups: 0

Topological Properties
Globularity: 0.185072	Sterimol/B1: 2.1854	Sterimol/B2: 3.48416	Sterimol/B3: 4.66271
Sterimol/B4: 8.4905	Sterimol/L: 13.0763

Surface and Volume Properties
Accessible surface: 486.581	Positive charged surface: 244.906	Negative charged surface: 241.676	Volume: 282.375
Hydrophobic surface: 365.245	Hydrophilic surface: 121.336

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03263455
PUBCHEM-ZINC05419775