MMsINC Database Search


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

MMsINC code: MMs01731192

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S=C(Nc1ccccc1)NC(Cc1ccc(O)cc1)C(O)=O

InChI:

InChI=1/C16H16N2O3S/c19-13-8-6-11(7-9-13)10-14(15(20)21)18-16(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,20,21)(H2,17,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8367 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.10809	SlogP: 2.37447	Reactive groups: 0

Topological Properties
Globularity: 0.0879365	Sterimol/B1: 3.15026	Sterimol/B2: 4.12017	Sterimol/B3: 4.48404
Sterimol/B4: 7.44948	Sterimol/L: 14.3845

Surface and Volume Properties
Accessible surface: 551.529	Positive charged surface: 302.725	Negative charged surface: 248.804	Volume: 291.625
Hydrophobic surface: 349.185	Hydrophilic surface: 202.344

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01731193
IBS-ZINC00174776