MMsINC Database Search


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MMsINC code: MMs03329759

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C14H14N2O5S2/c1-11(17)15-22(18,19)14-9-7-12(8-10-14)16-23(20,21)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.96625 kcal/mol

Physical Properties
Molecular Weight: 354.407 g/mol	logS: -3.47926	SlogP: 1.3122	Reactive groups: 0

Topological Properties
Globularity: 0.103081	Sterimol/B1: 3.43269	Sterimol/B2: 4.23714	Sterimol/B3: 4.2673
Sterimol/B4: 5.16756	Sterimol/L: 15.7389

Surface and Volume Properties
Accessible surface: 540.111	Positive charged surface: 267.511	Negative charged surface: 272.601	Volume: 288.375
Hydrophobic surface: 350.149	Hydrophilic surface: 189.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.