MMsINC Database Search


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

MMsINC code: MMs01712212

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(Cc1cc(ccc1OCc1ccccc1C#N)C(=O)C)c1ncccn1

InChI:

InChI=1/C21H17N3O2S/c1-15(25)16-7-8-20(26-13-18-6-3-2-5-17(18)12-22)19(11-16)14-27-21-23-9-4-10-24-21/h2-11H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0431 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.16026	SlogP: 4.95498	Reactive groups: 0

Topological Properties
Globularity: 0.0426099	Sterimol/B1: 3.39853	Sterimol/B2: 3.66799	Sterimol/B3: 6.25328
Sterimol/B4: 8.44509	Sterimol/L: 15.2833

Surface and Volume Properties
Accessible surface: 651.351	Positive charged surface: 371.946	Negative charged surface: 279.404	Volume: 358
Hydrophobic surface: 477.281	Hydrophilic surface: 174.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.