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MMsINC code: MMs01714238

Type: Neutral
Formula: C₁₇H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)NCCC)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H25N3O5S/c1-3-9-18-17(22)19-10-12-20(13-11-19)26(23,24)15-7-5-14(6-8-15)16(21)25-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9233 kcal/mol

Physical Properties
Molecular Weight: 383.469 g/mol	logS: -2.593	SlogP: 1.2892	Reactive groups: 0

Topological Properties
Globularity: 0.0500704	Sterimol/B1: 2.48307	Sterimol/B2: 3.07608	Sterimol/B3: 4.85956
Sterimol/B4: 8.29957	Sterimol/L: 20.4058

Surface and Volume Properties
Accessible surface: 666.924	Positive charged surface: 458.79	Negative charged surface: 208.134	Volume: 353.5
Hydrophobic surface: 489.579	Hydrophilic surface: 177.345

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.