MMsINC Database Search


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

MMsINC code: MMs01234962

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C18H20N2O5S/c1-20(13-14-5-3-2-4-6-14)26(24,25)16-9-7-15(8-10-16)19-17(21)11-12-18(22)23/h2-10H,11-13H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3249 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.02811	SlogP: 2.577	Reactive groups: 0

Topological Properties
Globularity: 0.0339617	Sterimol/B1: 2.31573	Sterimol/B2: 3.04822	Sterimol/B3: 4.40713
Sterimol/B4: 6.68797	Sterimol/L: 20.8267

Surface and Volume Properties
Accessible surface: 623.693	Positive charged surface: 378.013	Negative charged surface: 245.681	Volume: 340.25
Hydrophobic surface: 429.472	Hydrophilic surface: 194.221

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

MMs01234963
ENAMINE-ZINC00675459