MMsINC Database Search


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

MMsINC code: MMs02593388

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C19H16N2O4S/c1-11-3-6-13(18(23)24)10-15(11)20-19-21-17(22)16(26-19)9-12-4-7-14(25-2)8-5-12/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.37 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -5.18954	SlogP: 3.78422	Reactive groups: 0

Topological Properties
Globularity: 0.0201318	Sterimol/B1: 2.20951	Sterimol/B2: 2.57008	Sterimol/B3: 3.93786
Sterimol/B4: 8.26054	Sterimol/L: 17.9713

Surface and Volume Properties
Accessible surface: 607.606	Positive charged surface: 356.411	Negative charged surface: 251.195	Volume: 328.25
Hydrophobic surface: 406.311	Hydrophilic surface: 201.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02593389
OTAVA-ZINC05372553