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MMsINC code: MMs01721332

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C18H26N2O5S/c1-4-13(2)19-17(21)14-9-11-20(12-10-14)26(23,24)16-8-6-5-7-15(16)18(22)25-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7657 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.01779	SlogP: 1.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0443405	Sterimol/B1: 3.75693	Sterimol/B2: 3.81196	Sterimol/B3: 4.03663
Sterimol/B4: 6.20834	Sterimol/L: 18.724

Surface and Volume Properties
Accessible surface: 639.105	Positive charged surface: 444.943	Negative charged surface: 194.162	Volume: 355.375
Hydrophobic surface: 504.634	Hydrophilic surface: 134.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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.