MMsINC Database Search


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

MMsINC code: MMs00022777

Type: Ionized
Formula: C₈H₉N₂O₃S-

SMILES:

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

InChI:

InChI=1/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/p-1/t4-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6453 kcal/mol

Physical Properties
Molecular Weight: 213.237 g/mol	logS: -1.36338	SlogP: -1.7473	Reactive groups: 0

Topological Properties
Globularity: 0.0824825	Sterimol/B1: 2.88581	Sterimol/B2: 3.23597	Sterimol/B3: 4.00436
Sterimol/B4: 4.69846	Sterimol/L: 10.7159

Surface and Volume Properties
Accessible surface: 381.281	Positive charged surface: 164.992	Negative charged surface: 182.308	Volume: 177.625
Hydrophobic surface: 139.508	Hydrophilic surface: 241.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00022776
ALFAAESAR-ZINC02169124