MMsINC Database Search


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

MMsINC code: MMs00777580

Type: Ionized
Formula: C₂₀H₁₆NO₆S-

SMILES:

S1\C(=C/c2cc(OC)c(OCc3cc(ccc3)C(=O)[O-])cc2)\C(=O)N(C)C1=O

InChI:

InChI=1/C20H17NO6S/c1-21-18(22)17(28-20(21)25)10-12-6-7-15(16(9-12)26-2)27-11-13-4-3-5-14(8-13)19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.62 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -5.08318	SlogP: 2.5702	Reactive groups: 0

Topological Properties
Globularity: 0.0760268	Sterimol/B1: 2.31893	Sterimol/B2: 3.34212	Sterimol/B3: 5.23468
Sterimol/B4: 6.5561	Sterimol/L: 19.9002

Surface and Volume Properties
Accessible surface: 650.41	Positive charged surface: 376.069	Negative charged surface: 274.341	Volume: 354.125
Hydrophobic surface: 428.646	Hydrophilic surface: 221.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00777579
CHEMBRIDGE-ZINC04695890