MMsINC Database Search


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

MMsINC code: MMs00130717

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S₂

SMILES:

s1cccc1CNC(=S)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H12N2O2S2/c16-12(17)9-3-5-10(6-4-9)15-13(18)14-8-11-2-1-7-19-11/h1-7H,8H2,(H,16,17)(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4891 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -4.1888	SlogP: 3.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0263052	Sterimol/B1: 3.33868	Sterimol/B2: 3.59044	Sterimol/B3: 3.61701
Sterimol/B4: 4.15148	Sterimol/L: 17.5307

Surface and Volume Properties
Accessible surface: 513.119	Positive charged surface: 255.511	Negative charged surface: 257.608	Volume: 257.625
Hydrophobic surface: 323.922	Hydrophilic surface: 189.197

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00130718
ASINEX-ZINC00414854