MMsINC Database Search


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MMsINC code: MMs01452097

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S₂

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1ccccc1OC

InChI:

InChI=1/C14H16N2O5S2/c1-21-13-4-2-3-5-14(13)23(19,20)16-10-11-6-8-12(9-7-11)22(15,17)18/h2-9,16H,10H2,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1952 kcal/mol

Physical Properties
Molecular Weight: 356.423 g/mol	logS: -3.26775	SlogP: 1.0875	Reactive groups: 0

Topological Properties
Globularity: 0.0974394	Sterimol/B1: 1.969	Sterimol/B2: 3.37562	Sterimol/B3: 4.71178
Sterimol/B4: 7.56738	Sterimol/L: 16.0528

Surface and Volume Properties
Accessible surface: 558.491	Positive charged surface: 293.979	Negative charged surface: 264.512	Volume: 295.375
Hydrophobic surface: 344.861	Hydrophilic surface: 213.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01452098
ENAMINE-ZINC03453277