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MMsINC code: MMs00460763

Type: Neutral
Formula: C₁₇H₃₀N₂O₅S

SMILES:

S(CCC(NC(=O)C1(NC(OC(C)(C)C)=O)CCCCC1)C(O)=O)C

InChI:

InChI=1/C17H30N2O5S/c1-16(2,3)24-15(23)19-17(9-6-5-7-10-17)14(22)18-12(13(20)21)8-11-25-4/h12H,5-11H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3193 kcal/mol

Physical Properties
Molecular Weight: 374.502 g/mol	logS: -3.65476	SlogP: 2.5365	Reactive groups: 0

Topological Properties
Globularity: 0.20976	Sterimol/B1: 4.24978	Sterimol/B2: 4.38764	Sterimol/B3: 4.43746
Sterimol/B4: 7.65019	Sterimol/L: 15.0562

Surface and Volume Properties
Accessible surface: 623.716	Positive charged surface: 426.146	Negative charged surface: 197.57	Volume: 359.5
Hydrophobic surface: 428.799	Hydrophilic surface: 194.917

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00460764
AURORAFEINCHEMIE-ZINC04023199