MMsINC Database Search


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MMsINC code: MMs03221678

Type: Ionized
Formula: C₈H₉N₂O₄S-

SMILES:

S1C2N(C(=O)C2N)C(C(=O)[O-])=C(C1)CO

InChI:

InChI=1/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/p-1/t4-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1444 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -1.15348	SlogP: -2.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0788984	Sterimol/B1: 2.45026	Sterimol/B2: 2.89532	Sterimol/B3: 3.24637
Sterimol/B4: 6.33243	Sterimol/L: 11.574

Surface and Volume Properties
Accessible surface: 394.107	Positive charged surface: 181.742	Negative charged surface: 178.296	Volume: 185.25
Hydrophobic surface: 98.8336	Hydrophilic surface: 295.2734

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

MMs03221677
PUBCHEM-ZINC05187736