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MMsINC code: MMs00429417

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCO)c1cc(C)c(OC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-12-10-14(5-6-15(12)23-2)24(21,22)18-8-3-4-13(11-18)16(20)17-7-9-19/h5-6,10,13,19H,3-4,7-9,11H2,1-2H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.006 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -1.78818	SlogP: 0.51282	Reactive groups: 0

Topological Properties
Globularity: 0.0516291	Sterimol/B1: 2.01684	Sterimol/B2: 3.82547	Sterimol/B3: 4.12935
Sterimol/B4: 8.03803	Sterimol/L: 18.8401

Surface and Volume Properties
Accessible surface: 613.043	Positive charged surface: 444.385	Negative charged surface: 168.657	Volume: 327
Hydrophobic surface: 468.651	Hydrophilic surface: 144.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.