MMsINC Database Search


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MMsINC code: MMs01289060

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NCC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C14H22N2O4S/c1-11(2)10-15-14(17)8-9-16-21(18,19)13-6-4-12(20-3)5-7-13/h4-7,11,16H,8-10H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0447 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -2.05848	SlogP: 1.1358	Reactive groups: 0

Topological Properties
Globularity: 0.0403337	Sterimol/B1: 3.28937	Sterimol/B2: 3.35031	Sterimol/B3: 4.17359
Sterimol/B4: 7.56542	Sterimol/L: 17.0594

Surface and Volume Properties
Accessible surface: 583.799	Positive charged surface: 390.218	Negative charged surface: 193.582	Volume: 295
Hydrophobic surface: 406.231	Hydrophilic surface: 177.568

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.