MMsINC Database Search


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

MMsINC code: MMs00278504

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₃

SMILES:

s1cccc1SCC(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H16N2O3S3/c15-22(18,19)12-5-3-11(4-6-12)7-8-16-13(17)10-21-14-2-1-9-20-14/h1-6,9H,7-8,10H2,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0952 kcal/mol

Physical Properties
Molecular Weight: 356.491 g/mol	logS: -4.59984	SlogP: 1.84647	Reactive groups: 0

Topological Properties
Globularity: 0.0291532	Sterimol/B1: 3.39221	Sterimol/B2: 3.61876	Sterimol/B3: 3.66078
Sterimol/B4: 3.72223	Sterimol/L: 21.1647

Surface and Volume Properties
Accessible surface: 601.172	Positive charged surface: 304.69	Negative charged surface: 296.482	Volume: 304.875
Hydrophobic surface: 385.436	Hydrophilic surface: 215.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00278505
ASINEX-ZINC02817628