MMsINC Database Search


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MMsINC code: MMs03076330

Type: Ionized
Formula: C₅H₇N₂O₄S-

SMILES:

S(N=O)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8868 kcal/mol

Physical Properties
Molecular Weight: 191.187 g/mol	logS: -1.55798	SlogP: -1.3444	Reactive groups: 0

Topological Properties
Globularity: 0.174471	Sterimol/B1: 2.94662	Sterimol/B2: 3.35709	Sterimol/B3: 3.62408
Sterimol/B4: 5.89183	Sterimol/L: 9.91166

Surface and Volume Properties
Accessible surface: 349.691	Positive charged surface: 139.155	Negative charged surface: 210.537	Volume: 152
Hydrophobic surface: 223.316	Hydrophilic surface: 126.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs03076329
PUBCHEM-ZINC03793136