MMsINC Database Search


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

MMsINC code: MMs03231919

Type: Neutral
Formula: C₁₂H₁₃N₃O₅S

SMILES:

S(CC1OC(N2C=CC(=O)NC2=O)CC1OC(=O)C)C#N

InChI:

InChI=1/C12H13N3O5S/c1-7(16)19-8-4-11(20-9(8)5-21-6-13)15-3-2-10(17)14-12(15)18/h2-3,8-9,11H,4-5H2,1H3,(H,14,17,18)/t8-,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.8013 kcal/mol

Physical Properties
Molecular Weight: 311.318 g/mol	logS: -2.52178	SlogP: 0.312884	Reactive groups: 0

Topological Properties
Globularity: 0.103228	Sterimol/B1: 2.43355	Sterimol/B2: 2.46266	Sterimol/B3: 4.5969
Sterimol/B4: 10.0157	Sterimol/L: 13.8343

Surface and Volume Properties
Accessible surface: 528.303	Positive charged surface: 282.119	Negative charged surface: 246.184	Volume: 263.625
Hydrophobic surface: 243.481	Hydrophilic surface: 284.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.