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MMsINC code: MMs03032671

Type: Ionized
Formula: C₈H₁₃N₂O₅S₂-

SMILES:

S(SCC([NH3+])C(=O)[O-])C(C(=O)NCC(=O)[O-])C

InChI:

InChI=1/C8H14N2O5S2/c1-4(7(13)10-2-6(11)12)17-16-3-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0224 kcal/mol

Physical Properties
Molecular Weight: 281.333 g/mol	logS: -2.36555	SlogP: -4.0172	Reactive groups: 1

Topological Properties
Globularity: 0.0882831	Sterimol/B1: 2.11606	Sterimol/B2: 3.1041	Sterimol/B3: 3.79215
Sterimol/B4: 6.79799	Sterimol/L: 14.9798

Surface and Volume Properties
Accessible surface: 481.84	Positive charged surface: 249.056	Negative charged surface: 232.784	Volume: 229.875
Hydrophobic surface: 148.14	Hydrophilic surface: 333.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03032670
PUBCHEM-ZINC03645515