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MMsINC code: MMs03206656

Type: Ionized
Formula: C₆H₁₁N₂O₃S₂-

SMILES:

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

InChI:

InChI=1/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.206 kcal/mol

Physical Properties
Molecular Weight: 223.297 g/mol	logS: -1.79709	SlogP: -3.6917	Reactive groups: 1

Topological Properties
Globularity: 0.09004	Sterimol/B1: 2.56588	Sterimol/B2: 2.87315	Sterimol/B3: 3.29967
Sterimol/B4: 5.98422	Sterimol/L: 12.3648

Surface and Volume Properties
Accessible surface: 400.53	Positive charged surface: 185.438	Negative charged surface: 215.092	Volume: 185.875
Hydrophobic surface: 113.52	Hydrophilic surface: 287.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs03206655
PUBCHEM-ZINC05131766