MMsINC Database Search


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MMsINC code: MMs03384561

Type: Neutral
Formula: C₁₂H₁₆N₂O₆S

SMILES:

S(CC(N)C(O)=O)c1cc(cc(O)c1O)CC(N)C(O)=O

InChI:

InChI=1/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3043 kcal/mol

Physical Properties
Molecular Weight: 316.334 g/mol	logS: -1.09181	SlogP: -0.44383	Reactive groups: 0

Topological Properties
Globularity: 0.0665939	Sterimol/B1: 2.63262	Sterimol/B2: 3.49238	Sterimol/B3: 4.15461
Sterimol/B4: 7.6997	Sterimol/L: 13.1198

Surface and Volume Properties
Accessible surface: 532.648	Positive charged surface: 327.545	Negative charged surface: 205.103	Volume: 266.125
Hydrophobic surface: 131.026	Hydrophilic surface: 401.622

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.