MMsINC Database Search


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MMsINC code: MMs01454713

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C15H22N2O5S/c1-3-17(4-2)23(20,21)12-5-6-14(13(11-12)15(18)19)16-7-9-22-10-8-16/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.805 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.14115	SlogP: 1.2519	Reactive groups: 0

Topological Properties
Globularity: 0.111599	Sterimol/B1: 2.70591	Sterimol/B2: 4.01294	Sterimol/B3: 5.50322
Sterimol/B4: 5.7963	Sterimol/L: 14.9889

Surface and Volume Properties
Accessible surface: 548.306	Positive charged surface: 386.574	Negative charged surface: 161.732	Volume: 311.25
Hydrophobic surface: 352.043	Hydrophilic surface: 196.263

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.