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MMsINC code: MMs03744755

Type: Neutral
Formula: C₁₈H₃₂N₂O₃S

SMILES:

S(CCC(NC(=O)N(C1CCCCC1)C1CCCCC1)C(O)=O)C

InChI:

InChI=1/C18H32N2O3S/c1-24-13-12-16(17(21)22)19-18(23)20(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h14-16H,2-13H2,1H3,(H,19,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3952 kcal/mol

Physical Properties
Molecular Weight: 356.531 g/mol	logS: -3.63011	SlogP: 3.8697	Reactive groups: 0

Topological Properties
Globularity: 0.311415	Sterimol/B1: 1.969	Sterimol/B2: 3.86362	Sterimol/B3: 6.87752
Sterimol/B4: 8.23388	Sterimol/L: 15.0266

Surface and Volume Properties
Accessible surface: 604.251	Positive charged surface: 430.795	Negative charged surface: 173.456	Volume: 354.875
Hydrophobic surface: 474.299	Hydrophilic surface: 129.952

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03744756
PUBCHEM-ZINC06458353