MMsINC Database Search


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MMsINC code: MMs03167685

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(OC)=O)C)C

InChI:

InChI=1/C17H24N2O5S/c1-12(16(21)23-2)18-15(20)14(9-10-25-3)19-17(22)24-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,20)(H,19,22)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0841 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -3.70943	SlogP: 1.9786	Reactive groups: 0

Topological Properties
Globularity: 0.038989	Sterimol/B1: 2.51456	Sterimol/B2: 2.51951	Sterimol/B3: 4.44114
Sterimol/B4: 10.1661	Sterimol/L: 20.0156

Surface and Volume Properties
Accessible surface: 682.139	Positive charged surface: 439.483	Negative charged surface: 242.656	Volume: 348.25
Hydrophobic surface: 502.978	Hydrophilic surface: 179.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.