MMsINC Database Search


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MMsINC code: MMs02423475

Type: Neutral
Formula: C₁₂H₂₀N₂O₆S₂

SMILES:

S(SCC(NC(=O)C)C(OC)=O)CC(NC(=O)C)C(OC)=O

InChI:

InChI=1/C12H20N2O6S2/c1-7(15)13-9(11(17)19-3)5-21-22-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9426 kcal/mol

Physical Properties
Molecular Weight: 352.432 g/mol	logS: -2.86242	SlogP: -0.2768	Reactive groups: 1

Topological Properties
Globularity: 0.135343	Sterimol/B1: 2.25994	Sterimol/B2: 2.34528	Sterimol/B3: 5.61399
Sterimol/B4: 8.664	Sterimol/L: 15.4231

Surface and Volume Properties
Accessible surface: 571.156	Positive charged surface: 403.673	Negative charged surface: 167.483	Volume: 304.875
Hydrophobic surface: 407.755	Hydrophilic surface: 163.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.