MMsINC Database Search


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

MMsINC code: MMs03075314

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S\1\C(=C\c2ccccc2OCc2ccc(cc2)C(O)=O)\C(=O)N(C)/C/1=N\C

InChI:

InChI=1/C20H18N2O4S/c1-21-20-22(2)18(23)17(27-20)11-15-5-3-4-6-16(15)26-12-13-7-9-14(10-8-13)19(24)25/h3-11H,12H2,1-2H3,(H,24,25)/b17-11-,21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.688 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.86712	SlogP: 3.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0460098	Sterimol/B1: 2.91328	Sterimol/B2: 4.01253	Sterimol/B3: 4.3378
Sterimol/B4: 8.63855	Sterimol/L: 18.0251

Surface and Volume Properties
Accessible surface: 644.536	Positive charged surface: 384.562	Negative charged surface: 259.974	Volume: 348
Hydrophobic surface: 448.524	Hydrophilic surface: 196.012

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

MMs03075315
PUBCHEM-ZINC03769794