MMsINC Database Search


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

MMsINC code: MMs02058924

Type: Neutral
Formula: C₁₆H₁₅NO₄S₄

SMILES:

s1cccc1C(S(=O)(=O)c1sccc1)CNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C16H15NO4S4/c18-24(19,16-9-5-11-23-16)15(14-8-4-10-22-14)12-17-25(20,21)13-6-2-1-3-7-13/h1-11,15,17H,12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0721 kcal/mol

Physical Properties
Molecular Weight: 413.563 g/mol	logS: -4.69747	SlogP: 3.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0861064	Sterimol/B1: 2.91196	Sterimol/B2: 4.58744	Sterimol/B3: 4.82407
Sterimol/B4: 5.92484	Sterimol/L: 16.0017

Surface and Volume Properties
Accessible surface: 593.118	Positive charged surface: 243.715	Negative charged surface: 349.403	Volume: 335.5
Hydrophobic surface: 477.679	Hydrophilic surface: 115.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.