MMsINC Database Search


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MMsINC code: MMs03537788

Type: Neutral
Formula: C₁₂H₁₆N₂O₆S

SMILES:

S(CC(N)C(O)=O)c1c(O)c(O)ccc1CC(N)C(O)=O

InChI:

InChI=1/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(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)=91.3963 kcal/mol

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

Topological Properties
Globularity: 0.0962901	Sterimol/B1: 2.21719	Sterimol/B2: 4.21236	Sterimol/B3: 5.1569
Sterimol/B4: 7.34506	Sterimol/L: 12.6388

Surface and Volume Properties
Accessible surface: 509.414	Positive charged surface: 308.321	Negative charged surface: 201.093	Volume: 266.375
Hydrophobic surface: 143.984	Hydrophilic surface: 365.43

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.