MMsINC Database Search


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

PUBCHEM-ZINC05531867

MMsINC code: MMs03300122

Type: Neutral
Formula: C₂₂H₁₆N₂O₄S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N=C1Nc1ccc(cc1)C

InChI:

InChI=1/C22H16N2O4S/c1-13-2-8-16(9-3-13)23-22-24-20(25)19(29-22)12-17-10-11-18(28-17)14-4-6-15(7-5-14)21(26)27/h2-12H,1H3,(H,26,27)(H,23,24,25)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3866 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.446 g/mol	logS: -7.59936	SlogP: 5.03562	Reactive groups: 0

Topological Properties
Globularity: 0.00577485	Sterimol/B1: 2.49992	Sterimol/B2: 2.86159	Sterimol/B3: 4.99142
Sterimol/B4: 7.26552	Sterimol/L: 20.3965

Surface and Volume Properties
Accessible surface: 667.726	Positive charged surface: 352.58	Negative charged surface: 315.146	Volume: 363
Hydrophobic surface: 460.968	Hydrophilic surface: 206.758

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03300123
PUBCHEM-ZINC05531867