MMsINC Database Search


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

MMsINC code: MMs01568882

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C17H17N3O2S/c1-11(2)20-16(22)12-6-3-4-7-13(12)19-17(20)23-10-15(21)14-8-5-9-18-14/h3-9,11,18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1385 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.48311	SlogP: 3.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0362395	Sterimol/B1: 2.37263	Sterimol/B2: 2.56271	Sterimol/B3: 4.87656
Sterimol/B4: 9.36266	Sterimol/L: 15.6035

Surface and Volume Properties
Accessible surface: 567.351	Positive charged surface: 317.605	Negative charged surface: 249.747	Volume: 303.75
Hydrophobic surface: 395.256	Hydrophilic surface: 172.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.