MMsINC Database Search


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

MMsINC code: MMs03221675

Type: Neutral
Formula: C₈H₁₀N₂O₄S

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)/t4-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4274 kcal/mol

Physical Properties
Molecular Weight: 230.244 g/mol	logS: -0.89303	SlogP: -1.4402	Reactive groups: 0

Topological Properties
Globularity: 0.101996	Sterimol/B1: 2.38487	Sterimol/B2: 3.20915	Sterimol/B3: 3.23576
Sterimol/B4: 6.58874	Sterimol/L: 11.1101

Surface and Volume Properties
Accessible surface: 384.665	Positive charged surface: 222.723	Negative charged surface: 121.166	Volume: 184.75
Hydrophobic surface: 105.835	Hydrophilic surface: 278.83

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03221676
PUBCHEM-ZINC05187731