MMsINC Database Search


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MMsINC code: MMs01452145

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCCN1CCCC1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-2-21-13-6-8-14(9-7-13)22(19,20)16-10-4-12-17-11-3-5-15(17)18/h6-9,16H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7038 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.10133	SlogP: 1.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0596064	Sterimol/B1: 2.18971	Sterimol/B2: 3.74207	Sterimol/B3: 3.84993
Sterimol/B4: 8.37454	Sterimol/L: 18.0521

Surface and Volume Properties
Accessible surface: 599.485	Positive charged surface: 397.521	Negative charged surface: 201.964	Volume: 305
Hydrophobic surface: 445.665	Hydrophilic surface: 153.82

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.