MMsINC Database Search


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

MMsINC code: MMs03158214

Type: Ionized
Formula: C₁₉H₁₄NO₇S-

SMILES:

S1\C(=C\c2oc(cc2)-c2cccc(C(=O)[O-])c2C)\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C19H15NO7S/c1-10-12(4-3-5-13(10)18(23)24)14-7-6-11(27-14)8-15-17(22)20(19(25)28-15)9-16(21)26-2/h3-8H,9H2,1-2H3,(H,23,24)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3707 kcal/mol

Physical Properties
Molecular Weight: 400.387 g/mol	logS: -6.24336	SlogP: 1.82782	Reactive groups: 1

Topological Properties
Globularity: 0.113785	Sterimol/B1: 2.38285	Sterimol/B2: 4.62849	Sterimol/B3: 4.7902
Sterimol/B4: 7.17699	Sterimol/L: 14.2928

Surface and Volume Properties
Accessible surface: 615.566	Positive charged surface: 322.551	Negative charged surface: 293.015	Volume: 343.375
Hydrophobic surface: 387.216	Hydrophilic surface: 228.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03158213
PUBCHEM-ZINC04694732