MMsINC Database Search


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MMsINC code: MMs02082364

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)CC#C

InChI:

InChI=1/C13H16N2O4S2/c1-2-10-20(16,17)14-12-5-7-13(8-6-12)15-9-3-4-11-21(15,18)19/h1,5-8,14H,3-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0798 kcal/mol

Physical Properties
Molecular Weight: 328.413 g/mol	logS: -2.60745	SlogP: 0.991508	Reactive groups: 0

Topological Properties
Globularity: 0.117206	Sterimol/B1: 2.08564	Sterimol/B2: 2.15426	Sterimol/B3: 5.48535
Sterimol/B4: 6.27601	Sterimol/L: 14.7259

Surface and Volume Properties
Accessible surface: 523.79	Positive charged surface: 273.27	Negative charged surface: 250.519	Volume: 278.125
Hydrophobic surface: 368.312	Hydrophilic surface: 155.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.