MMsINC Database Search


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

MMsINC code: MMs00318032

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1ncccc1C(O)=O

InChI:

InChI=1/C16H16N2O4S/c1-10-5-6-13(22-2)12(8-10)18-14(19)9-23-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0103 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.94953	SlogP: 2.82762	Reactive groups: 0

Topological Properties
Globularity: 0.0180548	Sterimol/B1: 2.00314	Sterimol/B2: 2.24735	Sterimol/B3: 3.45505
Sterimol/B4: 8.83666	Sterimol/L: 16.3442

Surface and Volume Properties
Accessible surface: 583.132	Positive charged surface: 399.019	Negative charged surface: 184.113	Volume: 300.125
Hydrophobic surface: 419.536	Hydrophilic surface: 163.596

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

MMs00318033
ASINEX-ZINC04213099