MMsINC Database Search


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

MMsINC code: MMs02511221

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S(CC1OC(N2C=C(C)C(=O)NC2=O)CC1O)C(=O)C

InChI:

InChI=1/C12H16N2O5S/c1-6-4-14(12(18)13-11(6)17)10-3-8(16)9(19-10)5-20-7(2)15/h4,8-10,16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1501 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -1.882	SlogP: 0.1976	Reactive groups: 0

Topological Properties
Globularity: 0.0724756	Sterimol/B1: 2.23082	Sterimol/B2: 2.80801	Sterimol/B3: 4.12324
Sterimol/B4: 8.54813	Sterimol/L: 14.3096

Surface and Volume Properties
Accessible surface: 502.895	Positive charged surface: 309.381	Negative charged surface: 193.514	Volume: 259.25
Hydrophobic surface: 274.161	Hydrophilic surface: 228.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.