MMsINC Database Search


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

MMsINC code: MMs01602668

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1)C)c1cc(O)c(O)cc1

InChI:

InChI=1/C13H14N2O4S/c1-6-10(12(18)19-2)11(15-13(20)14-6)7-3-4-8(16)9(17)5-7/h3-5,11,16-17H,1-2H3,(H2,14,15,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2507 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -3.0103	SlogP: 1.1591	Reactive groups: 0

Topological Properties
Globularity: 0.184918	Sterimol/B1: 2.51131	Sterimol/B2: 4.59611	Sterimol/B3: 4.70726
Sterimol/B4: 6.95112	Sterimol/L: 12.0391

Surface and Volume Properties
Accessible surface: 484.639	Positive charged surface: 292.397	Negative charged surface: 192.242	Volume: 257.5
Hydrophobic surface: 256.349	Hydrophilic surface: 228.29

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

Ions/Tautomers related molecules: no related molecules available.