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MMsINC code: MMs01731194

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7856 kcal/mol

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

Topological Properties
Globularity: 0.127234	Sterimol/B1: 3.14152	Sterimol/B2: 4.31928	Sterimol/B3: 4.54468
Sterimol/B4: 7.5525	Sterimol/L: 13.8347

Surface and Volume Properties
Accessible surface: 553.414	Positive charged surface: 304.564	Negative charged surface: 248.85	Volume: 291.875
Hydrophobic surface: 351.181	Hydrophilic surface: 202.233

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

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Ions/Tautomers related molecules

MMs01731195
IBS-ZINC00174779