MMsINC Database Search


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MMsINC code: MMs00458462

Type: Neutral
Formula: C₁₁H₁₆N₂O₇S

SMILES:

S(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(=O)(=O)C

InChI:

InChI=1/C11H16N2O7S/c1-6-4-13(11(16)12-10(6)15)9-3-7(8(5-14)19-9)20-21(2,17)18/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3418 kcal/mol

Physical Properties
Molecular Weight: 320.322 g/mol	logS: -0.86118	SlogP: -1.1059	Reactive groups: 0

Topological Properties
Globularity: 0.138675	Sterimol/B1: 2.9731	Sterimol/B2: 4.35155	Sterimol/B3: 4.76912
Sterimol/B4: 5.52363	Sterimol/L: 14.1835

Surface and Volume Properties
Accessible surface: 499.819	Positive charged surface: 288.922	Negative charged surface: 210.897	Volume: 259.375
Hydrophobic surface: 262.389	Hydrophilic surface: 237.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.