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MMsINC code: MMs02421674

Type: Ionized
Formula: C₃H₇N₂O₄S-

SMILES:

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

InChI:

InChI=1/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H3,5,6,7,8,9)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.7794 kcal/mol

Physical Properties
Molecular Weight: 167.165 g/mol	logS: 0.26472	SlogP: -4.0405	Reactive groups: 0

Topological Properties
Globularity: 0.237791	Sterimol/B1: 2.847	Sterimol/B2: 3.14479	Sterimol/B3: 3.62073
Sterimol/B4: 4.09946	Sterimol/L: 9.51372

Surface and Volume Properties
Accessible surface: 297.814	Positive charged surface: 136.454	Negative charged surface: 161.36	Volume: 118.375
Hydrophobic surface: 67.8961	Hydrophilic surface: 229.9179

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

search links for this molecule:

Parent related molecule:

MMs02421673
NCID-ZINC04972904