MMsINC Database Search


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

MMsINC code: MMs03802362

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C19H20N2O4S/c1-3-10-25-14-7-4-6-13(11-14)17(22)21-19(26)20-16-9-5-8-15(12(16)2)18(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24)(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.852 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.52759	SlogP: 3.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0160537	Sterimol/B1: 2.74001	Sterimol/B2: 3.34177	Sterimol/B3: 4.48218
Sterimol/B4: 4.71226	Sterimol/L: 22.2559

Surface and Volume Properties
Accessible surface: 646.634	Positive charged surface: 385.574	Negative charged surface: 261.06	Volume: 344.5
Hydrophobic surface: 431.615	Hydrophilic surface: 215.019

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03802363
PUBCHEM-ZINC06569872