MMsINC Database Search


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MMsINC code: MMs03081052

Type: Neutral
Formula: C₆H₁₂N₂O₆S

SMILES:

S(O)(=O)(=O)CNC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C6H12N2O6S/c7-4(6(10)11)1-2-5(9)8-3-15(12,13)14/h4H,1-3,7H2,(H,8,9)(H,10,11)(H,12,13,14)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1806 kcal/mol

Physical Properties
Molecular Weight: 240.236 g/mol	logS: 0.73995	SlogP: -2.4257	Reactive groups: 0

Topological Properties
Globularity: 0.0570636	Sterimol/B1: 2.79986	Sterimol/B2: 3.7139	Sterimol/B3: 3.71917
Sterimol/B4: 3.73333	Sterimol/L: 13.8092

Surface and Volume Properties
Accessible surface: 429.549	Positive charged surface: 257.783	Negative charged surface: 171.766	Volume: 184.125
Hydrophobic surface: 108.413	Hydrophilic surface: 321.136

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03081053
PUBCHEM-ZINC03872192