MMsINC Database Search


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MMsINC code: MMs01711521

Type: Neutral
Formula: C₁₆H₂₀N₂O₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)C(NC(=O)c2ccccc2)C)CC1

InChI:

InChI=1/C16H20N2O6S/c1-11(17-15(20)12-5-3-2-4-6-12)16(21)24-9-14(19)18-13-7-8-25(22,23)10-13/h2-6,11,13H,7-10H2,1H3,(H,17,20)(H,18,19)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8321 kcal/mol

Physical Properties
Molecular Weight: 368.41 g/mol	logS: -2.90074	SlogP: -0.3486	Reactive groups: 0

Topological Properties
Globularity: 0.0307311	Sterimol/B1: 2.20069	Sterimol/B2: 2.313	Sterimol/B3: 5.58665
Sterimol/B4: 6.07826	Sterimol/L: 20.4787

Surface and Volume Properties
Accessible surface: 638.265	Positive charged surface: 365.313	Negative charged surface: 272.952	Volume: 324.25
Hydrophobic surface: 429.694	Hydrophilic surface: 208.571

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