MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03416893

Type: Ionized
Formula: C₆H₇N₂O₄S-

SMILES:

S1CC(NC1=O)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C6H8N2O4S/c9-4(10)1-7-5(11)3-2-13-6(12)8-3/h3H,1-2H2,(H,7,11)(H,8,12)(H,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1124 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: -1.38865	SlogP: -2.3225	Reactive groups: 0

Topological Properties
Globularity: 0.0906602	Sterimol/B1: 2.31466	Sterimol/B2: 3.28046	Sterimol/B3: 3.38581
Sterimol/B4: 4.84762	Sterimol/L: 12.7696

Surface and Volume Properties
Accessible surface: 369.877	Positive charged surface: 184.527	Negative charged surface: 185.35	Volume: 159.5
Hydrophobic surface: 103.473	Hydrophilic surface: 266.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03416892
PUBCHEM-ZINC05851296