MMsINC Database Search


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

MMsINC code: MMs01118200

Type: Ionized
Formula: C₁₇H₁₃N₂O₆S-

SMILES:

S1CC(NC1c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)[O-]

InChI:

InChI=1/C17H14N2O6S/c20-16(21)14-9-26-15(18-14)10-3-7-13(8-4-10)25-17(22)11-1-5-12(6-2-11)19(23)24/h1-8,14-15,18H,9H2,(H,20,21)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.638 kcal/mol

Physical Properties
Molecular Weight: 373.365 g/mol	logS: -5.30741	SlogP: 1.363	Reactive groups: 0

Topological Properties
Globularity: 0.0483431	Sterimol/B1: 2.49894	Sterimol/B2: 3.33472	Sterimol/B3: 5.07127
Sterimol/B4: 5.52085	Sterimol/L: 19.8069

Surface and Volume Properties
Accessible surface: 600.177	Positive charged surface: 263.514	Negative charged surface: 336.663	Volume: 314.875
Hydrophobic surface: 337.983	Hydrophilic surface: 262.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01118199
CHEMSTAR-ZINC04554625