MMsINC Database Search


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MMsINC code: MMs02401538

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C17H24N2O5S/c1-12(15(20)19-14(9-10-25-3)16(21)23-2)18-17(22)24-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.684 kcal/mol

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

Topological Properties
Globularity: 0.067627	Sterimol/B1: 2.18672	Sterimol/B2: 5.17403	Sterimol/B3: 6.51046
Sterimol/B4: 7.40853	Sterimol/L: 18.7515

Surface and Volume Properties
Accessible surface: 688.684	Positive charged surface: 444.316	Negative charged surface: 244.367	Volume: 350
Hydrophobic surface: 509.355	Hydrophilic surface: 179.329

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.