MMsINC Database Search


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

MMsINC code: MMs01129954

Type: Tautomer
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(CC(=O)c1ccc(OC)cc1)c1ncc(n1CCC#N)CO

InChI:

InChI=1/C16H17N3O3S/c1-22-14-5-3-12(4-6-14)15(21)11-23-16-18-9-13(10-20)19(16)8-2-7-17/h3-6,9,20H,2,8,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3487 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.83911	SlogP: 2.80548	Reactive groups: 0

Topological Properties
Globularity: 0.0162867	Sterimol/B1: 2.62899	Sterimol/B2: 2.90853	Sterimol/B3: 3.52449
Sterimol/B4: 7.27762	Sterimol/L: 17.9067

Surface and Volume Properties
Accessible surface: 600.461	Positive charged surface: 405.093	Negative charged surface: 195.368	Volume: 309.25
Hydrophobic surface: 371.766	Hydrophilic surface: 228.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01129953
COMGENEX-ZINC04158321