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MMsINC code: MMs00328153

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)CCC(=O)NCC1OCCC1

InChI:

InChI=1/C17H26N2O4S/c1-2-11-19-24(21,22)16-8-5-14(6-9-16)7-10-17(20)18-13-15-4-3-12-23-15/h5-6,8-9,15,19H,2-4,7,10-13H2,1H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5001 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.53638	SlogP: 1.60267	Reactive groups: 0

Topological Properties
Globularity: 0.0374163	Sterimol/B1: 2.09934	Sterimol/B2: 3.84791	Sterimol/B3: 3.97211
Sterimol/B4: 7.2486	Sterimol/L: 21.4184

Surface and Volume Properties
Accessible surface: 659.175	Positive charged surface: 455.122	Negative charged surface: 204.054	Volume: 339.125
Hydrophobic surface: 493.927	Hydrophilic surface: 165.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.