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MMsINC code: MMs02359714

Type: Ionized
Formula: C₈H₁₃N₂O₅S₂-

SMILES:

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

InChI:

InChI=1/C8H14N2O5S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5434 kcal/mol

Physical Properties
Molecular Weight: 281.333 g/mol	logS: -2.0457	SlogP: -4.0172	Reactive groups: 1

Topological Properties
Globularity: 0.0540877	Sterimol/B1: 2.57525	Sterimol/B2: 3.12964	Sterimol/B3: 3.59239
Sterimol/B4: 6.45095	Sterimol/L: 14.9053

Surface and Volume Properties
Accessible surface: 473.399	Positive charged surface: 248.167	Negative charged surface: 225.231	Volume: 229.5
Hydrophobic surface: 171.313	Hydrophilic surface: 302.086

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:

MMs02359713
NCID-ZINC01742259