MMsINC Database Search


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MMsINC code: MMs00107422

Type: Neutral
Formula: C₁₂H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C12H18N2O4S2/c1-19(15,16)13-11-5-7-12(8-6-11)20(17,18)14-9-3-2-4-10-14/h5-8,13H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2616 kcal/mol

Physical Properties
Molecular Weight: 318.418 g/mol	logS: -1.89057	SlogP: 1.2327	Reactive groups: 0

Topological Properties
Globularity: 0.0676286	Sterimol/B1: 2.82394	Sterimol/B2: 3.4476	Sterimol/B3: 4.21691
Sterimol/B4: 4.62131	Sterimol/L: 15.8027

Surface and Volume Properties
Accessible surface: 511.38	Positive charged surface: 304.873	Negative charged surface: 206.507	Volume: 269.375
Hydrophobic surface: 364.093	Hydrophilic surface: 147.287

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.