MMsINC Database Search


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MMsINC code: MMs01287071

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S₂

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)NC(=O)C)cc1

InChI:

InChI=1/C15H14N2O4S2/c1-11(18)17-23(20,21)14-7-4-12(5-8-14)16-15(19)9-6-13-3-2-10-22-13/h2-10H,1H3,(H,16,19)(H,17,18)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1135 kcal/mol

Physical Properties
Molecular Weight: 350.419 g/mol	logS: -4.0999	SlogP: 2.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0331054	Sterimol/B1: 2.43949	Sterimol/B2: 2.51584	Sterimol/B3: 4.83694
Sterimol/B4: 6.79652	Sterimol/L: 18.302

Surface and Volume Properties
Accessible surface: 575.796	Positive charged surface: 268.259	Negative charged surface: 307.537	Volume: 296.625
Hydrophobic surface: 423.53	Hydrophilic surface: 152.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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.