MMsINC Database Search


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

MMsINC code: MMs03158213

Type: Neutral
Formula: C₁₉H₁₅NO₇S

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)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5284 kcal/mol

Physical Properties
Molecular Weight: 401.395 g/mol	logS: -5.98291	SlogP: 3.16252	Reactive groups: 1

Topological Properties
Globularity: 0.0986513	Sterimol/B1: 2.2607	Sterimol/B2: 4.65485	Sterimol/B3: 5.63787
Sterimol/B4: 7.12353	Sterimol/L: 14.2844

Surface and Volume Properties
Accessible surface: 591.573	Positive charged surface: 338.553	Negative charged surface: 253.02	Volume: 339.875
Hydrophobic surface: 373.706	Hydrophilic surface: 217.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03158214
PUBCHEM-ZINC04694732