MMsINC Database Search


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

MMsINC code: MMs03306804

Type: Ionized
Formula: C₁₈H₁₅NO₇S-2

SMILES:

S(=O)(=O)(NCc1cc(ccc1)C(=O)[O-])c1cc(ccc1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C18H17NO7S/c1-26-15-7-5-12(6-8-17(20)21)10-16(15)27(24,25)19-11-13-3-2-4-14(9-13)18(22)23/h2-10,19H,11H2,1H3,(H,20,21)(H,22,23)/p-2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1528 kcal/mol

Physical Properties
Molecular Weight: 389.384 g/mol	logS: -4.00666	SlogP: -0.4333	Reactive groups: 0

Topological Properties
Globularity: 0.0728821	Sterimol/B1: 2.21219	Sterimol/B2: 3.2362	Sterimol/B3: 5.36251
Sterimol/B4: 9.40866	Sterimol/L: 19.3488

Surface and Volume Properties
Accessible surface: 626.458	Positive charged surface: 301.244	Negative charged surface: 325.214	Volume: 333.375
Hydrophobic surface: 344.027	Hydrophilic surface: 282.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03306803
PUBCHEM-ZINC05558959