MMsINC Database Search


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MMsINC code: MMs03523877

Type: Neutral
Formula: C₁₄H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NC(C(O)C)C(=O)NCC(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O6S/c1-9-4-6-11(7-5-9)23(20,21)16-13(10(2)17)14(19)15-8-12(18)22-3/h4-7,10,13,16-17H,8H2,1-3H3,(H,15,19)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5725 kcal/mol

Physical Properties
Molecular Weight: 344.388 g/mol	logS: -2.40219	SlogP: -0.68808	Reactive groups: 1

Topological Properties
Globularity: 0.120708	Sterimol/B1: 2.05226	Sterimol/B2: 3.24525	Sterimol/B3: 4.30108
Sterimol/B4: 9.33546	Sterimol/L: 15.4321

Surface and Volume Properties
Accessible surface: 582.465	Positive charged surface: 361.621	Negative charged surface: 220.845	Volume: 299
Hydrophobic surface: 383.84	Hydrophilic surface: 198.625

Pharmacophoric Properties
Hydrogen bond donors: 3	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.