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MMsINC code: MMs02813287

Type: Neutral
Formula: C₇H₁₄N₂O₆S

SMILES:

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

InChI:

InChI=1/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.82975 kcal/mol

Physical Properties
Molecular Weight: 254.263 g/mol	logS: 0.44545	SlogP: -2.3832	Reactive groups: 0

Topological Properties
Globularity: 0.038315	Sterimol/B1: 3.04333	Sterimol/B2: 3.05378	Sterimol/B3: 3.3146
Sterimol/B4: 4.00772	Sterimol/L: 15.8339

Surface and Volume Properties
Accessible surface: 462.331	Positive charged surface: 279.029	Negative charged surface: 183.302	Volume: 204.25
Hydrophobic surface: 144.361	Hydrophilic surface: 317.97

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

MMs02813288
PUBCHEM-ZINC01530285