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MMsINC code: MMs01362082

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(CCC(NC(=O)c1ccccc1OC)C(OC(C(=O)N)C)=O)C

InChI:

InChI=1/C16H22N2O5S/c1-10(14(17)19)23-16(21)12(8-9-24-3)18-15(20)11-6-4-5-7-13(11)22-2/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19)(H,18,20)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7323 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.78898	SlogP: 0.9637	Reactive groups: 0

Topological Properties
Globularity: 0.0898456	Sterimol/B1: 2.41046	Sterimol/B2: 4.8165	Sterimol/B3: 5.16307
Sterimol/B4: 7.62116	Sterimol/L: 16.2933

Surface and Volume Properties
Accessible surface: 630.245	Positive charged surface: 405.282	Negative charged surface: 224.963	Volume: 325.625
Hydrophobic surface: 416.615	Hydrophilic surface: 213.63

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

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.