MMsINC Database Search


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

MMsINC code: MMs01663454

Type: Neutral
Formula: C₁₂H₁₁N₃O₄S

SMILES:

S(CC(=O)NC)c1oc(nn1)-c1cc2OCOc2cc1

InChI:

InChI=1/C12H11N3O4S/c1-13-10(16)5-20-12-15-14-11(19-12)7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4281 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -5.10272	SlogP: 1.3034	Reactive groups: 0

Topological Properties
Globularity: 0.00652875	Sterimol/B1: 2.46726	Sterimol/B2: 2.70315	Sterimol/B3: 3.27942
Sterimol/B4: 4.27944	Sterimol/L: 18.9848

Surface and Volume Properties
Accessible surface: 508.891	Positive charged surface: 324.441	Negative charged surface: 184.45	Volume: 246.375
Hydrophobic surface: 294.284	Hydrophilic surface: 214.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.