MMsINC Database Search


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

MMsINC code: MMs01587918

Type: Neutral
Formula: C₁₂H₁₅N₃O₄S

SMILES:

S(C(C(=O)N)C)c1ncccc1C(OC(C(=O)N)C)=O

InChI:

InChI=1/C12H15N3O4S/c1-6(9(13)16)19-12(18)8-4-3-5-15-11(8)20-7(2)10(14)17/h3-7H,1-2H3,(H2,13,16)(H2,14,17)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0505 kcal/mol

Physical Properties
Molecular Weight: 297.335 g/mol	logS: -3.05267	SlogP: 0.0781	Reactive groups: 0

Topological Properties
Globularity: 0.0590524	Sterimol/B1: 2.06876	Sterimol/B2: 3.61376	Sterimol/B3: 4.92581
Sterimol/B4: 7.11954	Sterimol/L: 15.1196

Surface and Volume Properties
Accessible surface: 523.232	Positive charged surface: 334.318	Negative charged surface: 188.914	Volume: 259.75
Hydrophobic surface: 229.081	Hydrophilic surface: 294.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.