MMsINC Database Search


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MMsINC code: MMs03173804

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(OCC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C17H26N2O4S/c1-2-3-12-18-24(21,22)16-10-8-15(9-11-16)23-13-17(20)19-14-6-4-5-7-14/h8-11,14,18H,2-7,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.98 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.44593	SlogP: 2.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0345023	Sterimol/B1: 2.55497	Sterimol/B2: 2.96931	Sterimol/B3: 4.60075
Sterimol/B4: 8.58505	Sterimol/L: 19.6659

Surface and Volume Properties
Accessible surface: 656.851	Positive charged surface: 434.754	Negative charged surface: 222.097	Volume: 338.375
Hydrophobic surface: 500.315	Hydrophilic surface: 156.536

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.