MMsINC Database Search


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MMsINC code: MMs00888432

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₂

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1ccccc1

InChI:

InChI=1/C14H16N2O4S2/c15-21(17,18)13-8-6-12(7-9-13)10-11-16-22(19,20)14-4-2-1-3-5-14/h1-9,16H,10-11H2,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.43986 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -3.27884	SlogP: 0.85497	Reactive groups: 0

Topological Properties
Globularity: 0.077097	Sterimol/B1: 2.49008	Sterimol/B2: 3.52519	Sterimol/B3: 3.89974
Sterimol/B4: 6.89472	Sterimol/L: 16.2946

Surface and Volume Properties
Accessible surface: 563.508	Positive charged surface: 278.017	Negative charged surface: 285.491	Volume: 289.75
Hydrophobic surface: 348.639	Hydrophilic surface: 214.869

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

MMs00888433
CHEMDIV-ZINC02864099