MMsINC Database Search


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MMsINC code: MMs03282858

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₃

SMILES:

s1c(S(=O)Nc2ccccc2)ccc1S(=O)Nc1ccccc1

InChI:

InChI=1/C16H14N2O2S3/c19-22(17-13-7-3-1-4-8-13)15-11-12-16(21-15)23(20)18-14-9-5-2-6-10-14/h1-12,17-18H/t22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.678 kcal/mol

Physical Properties
Molecular Weight: 362.498 g/mol	logS: -5.28379	SlogP: 4.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0460397	Sterimol/B1: 3.24179	Sterimol/B2: 3.27313	Sterimol/B3: 4.37783
Sterimol/B4: 6.44309	Sterimol/L: 19.3591

Surface and Volume Properties
Accessible surface: 604.416	Positive charged surface: 307.744	Negative charged surface: 296.671	Volume: 314.625
Hydrophobic surface: 492.345	Hydrophilic surface: 112.071

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