MMsINC Database Search


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MMsINC code: MMs01231116

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NC(C)C)cc1

InChI:

InChI=1/C14H22N2O4S/c1-10(2)15-14(17)9-20-12-5-7-13(8-6-12)21(18,19)16-11(3)4/h5-8,10-11,16H,9H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1331 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -2.75465	SlogP: 1.2767	Reactive groups: 0

Topological Properties
Globularity: 0.0537513	Sterimol/B1: 2.89825	Sterimol/B2: 4.0057	Sterimol/B3: 4.59965
Sterimol/B4: 5.01536	Sterimol/L: 17.7412

Surface and Volume Properties
Accessible surface: 575.573	Positive charged surface: 358.01	Negative charged surface: 217.564	Volume: 296.375
Hydrophobic surface: 361.057	Hydrophilic surface: 214.516

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.