MMsINC Database Search


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

MMsINC code: MMs00917400

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C13H14N2O3S2/c1-10-4-6-11(7-5-10)15-12(16)9-14-20(17,18)13-3-2-8-19-13/h2-8,14H,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2701 kcal/mol

Physical Properties
Molecular Weight: 310.398 g/mol	logS: -3.65822	SlogP: 1.97352	Reactive groups: 0

Topological Properties
Globularity: 0.0430958	Sterimol/B1: 2.78118	Sterimol/B2: 4.19518	Sterimol/B3: 4.405
Sterimol/B4: 4.67863	Sterimol/L: 16.5482

Surface and Volume Properties
Accessible surface: 544.712	Positive charged surface: 268.713	Negative charged surface: 275.999	Volume: 268.875
Hydrophobic surface: 411.4	Hydrophilic surface: 133.312

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: no related molecules available.