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MMsINC code: MMs02381283

Type: Ionized
Formula: C₈H₁₃N₂O₅S-

SMILES:

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

InChI:

InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(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)=21.8505 kcal/mol

Physical Properties
Molecular Weight: 249.267 g/mol	logS: -1.01481	SlogP: -4.7085	Reactive groups: 1

Topological Properties
Globularity: 0.0888049	Sterimol/B1: 3.24783	Sterimol/B2: 3.69268	Sterimol/B3: 4.12009
Sterimol/B4: 4.67484	Sterimol/L: 14.0849

Surface and Volume Properties
Accessible surface: 442.513	Positive charged surface: 232.228	Negative charged surface: 210.285	Volume: 207.625
Hydrophobic surface: 127.085	Hydrophilic surface: 315.428

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:

MMs02381282
NCID-ZINC03870041