MMsINC Database Search


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

MMsINC code: MMs03329629

Type: Tautomer
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2N/C(/O)=C/C(=O)C

InChI:

InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h4,7-8,10,13,16H,1-3H3,(H,18,19)/b6-4-/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.139 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -1.81918	SlogP: 0.0799	Reactive groups: 1

Topological Properties
Globularity: 0.103277	Sterimol/B1: 2.99365	Sterimol/B2: 3.7138	Sterimol/B3: 4.16596
Sterimol/B4: 5.36918	Sterimol/L: 14.1601

Surface and Volume Properties
Accessible surface: 498.722	Positive charged surface: 252.176	Negative charged surface: 216.418	Volume: 257.75
Hydrophobic surface: 240.328	Hydrophilic surface: 258.394

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

Parent related molecule:

MMs03329625
PUBCHEM-ZINC05631687