MMsINC Database Search


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MMsINC code: MMs00445103

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)Nc2cc(ccc2)C(O)=O)cc1C(=O)NCC

InChI:

InChI=1/C14H14N2O5S2/c1-2-15-13(17)12-7-11(8-22-12)23(20,21)16-10-5-3-4-9(6-10)14(18)19/h3-8,16H,2H2,1H3,(H,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9339 kcal/mol

Physical Properties
Molecular Weight: 354.407 g/mol	logS: -3.29613	SlogP: 1.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0944281	Sterimol/B1: 3.26483	Sterimol/B2: 4.32272	Sterimol/B3: 4.45294
Sterimol/B4: 7.09118	Sterimol/L: 15.1473

Surface and Volume Properties
Accessible surface: 562.943	Positive charged surface: 292.358	Negative charged surface: 270.585	Volume: 293
Hydrophobic surface: 313.921	Hydrophilic surface: 249.022

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00445104
ASINEX-ZINC06681636