MMsINC Database Search


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MMsINC code: MMs00437485

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(OCC(=O)NCCO)cc1

InChI:

InChI=1/C15H22N2O5S/c18-11-8-16-15(19)12-22-13-4-6-14(7-5-13)23(20,21)17-9-2-1-3-10-17/h4-7,18H,1-3,8-12H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6768 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.073	SlogP: 0.3485	Reactive groups: 0

Topological Properties
Globularity: 0.0405434	Sterimol/B1: 2.35047	Sterimol/B2: 3.32262	Sterimol/B3: 4.547
Sterimol/B4: 6.70688	Sterimol/L: 19.1915

Surface and Volume Properties
Accessible surface: 597.846	Positive charged surface: 416.148	Negative charged surface: 181.698	Volume: 310.875
Hydrophobic surface: 436.445	Hydrophilic surface: 161.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.