MMsINC Database Search


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

MMsINC code: MMs03329625

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=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/h4,7-8,10,15H,1-3H3,(H,13,16)(H,18,19)/b5-4-/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.219 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -1.8375	SlogP: 0.0799	Reactive groups: 0

Topological Properties
Globularity: 0.096438	Sterimol/B1: 3.00165	Sterimol/B2: 3.74844	Sterimol/B3: 4.1452
Sterimol/B4: 5.44317	Sterimol/L: 14.3623

Surface and Volume Properties
Accessible surface: 503.042	Positive charged surface: 250.68	Negative charged surface: 217.591	Volume: 259.125
Hydrophobic surface: 240.016	Hydrophilic surface: 263.026

Pharmacophoric Properties
Hydrogen bond donors: 4	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