MMsINC Database Search


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

MMsINC code: MMs00606382

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H14N2O3S/c1-10-3-2-4-12(9-10)14(19)18-16(22)17-13-7-5-11(6-8-13)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.44 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -5.26168	SlogP: 2.82002	Reactive groups: 0

Topological Properties
Globularity: 0.0142572	Sterimol/B1: 2.48703	Sterimol/B2: 2.58725	Sterimol/B3: 3.07471
Sterimol/B4: 5.70808	Sterimol/L: 18.4534

Surface and Volume Properties
Accessible surface: 542.865	Positive charged surface: 291.719	Negative charged surface: 251.147	Volume: 285
Hydrophobic surface: 341.237	Hydrophilic surface: 201.628

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00606383
CHEMBRIDGE-ZINC00311071