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MMsINC code: MMs03404243

Type: Ionized
Formula: C₅H₁₁N₂O₄S₂-

SMILES:

S(CC([NH3+])C(=O)[O-])CCS(=O)([O-])=[NH]

InChI:

InChI=1/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H3,7,8,9,10,11)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.28596 kcal/mol

Physical Properties
Molecular Weight: 227.285 g/mol	logS: -0.72716	SlogP: -3.3073	Reactive groups: 0

Topological Properties
Globularity: 0.0690855	Sterimol/B1: 2.91981	Sterimol/B2: 3.17805	Sterimol/B3: 3.78493
Sterimol/B4: 3.91957	Sterimol/L: 13.1707

Surface and Volume Properties
Accessible surface: 398.705	Positive charged surface: 205.726	Negative charged surface: 192.978	Volume: 178
Hydrophobic surface: 128.385	Hydrophilic surface: 270.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
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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Parent related molecule:

MMs03404242
PUBCHEM-ZINC05828870