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MMsINC code: MMs01725656

Type: Neutral
Formula: C₁₄H₁₆N₂O₆S₃

SMILES:

S(=O)(=O)(c1ccc(NCS(O)=O)cc1)c1ccc(NCS(O)=O)cc1

InChI:

InChI=1/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.869 kcal/mol

Physical Properties
Molecular Weight: 404.488 g/mol	logS: -2.69341	SlogP: 0.5702	Reactive groups: 0

Topological Properties
Globularity: 0.133469	Sterimol/B1: 2.50016	Sterimol/B2: 4.75906	Sterimol/B3: 5.76499
Sterimol/B4: 6.40369	Sterimol/L: 16.0236

Surface and Volume Properties
Accessible surface: 612.154	Positive charged surface: 351.032	Negative charged surface: 261.122	Volume: 320.5
Hydrophobic surface: 277.43	Hydrophilic surface: 334.724

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01725657
FDA-ZINC01641299