MMsINC Database Search


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

MMsINC code: MMs00662973

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H17N3OS/c1-14-9-10-20(26-14)19-12-17(16-7-2-3-8-18(16)24-19)21(25)23-13-15-6-4-5-11-22-15/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9196 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -5.11335	SlogP: 4.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0404608	Sterimol/B1: 2.05579	Sterimol/B2: 3.45073	Sterimol/B3: 3.95918
Sterimol/B4: 12.8648	Sterimol/L: 15.0107

Surface and Volume Properties
Accessible surface: 634.124	Positive charged surface: 358.571	Negative charged surface: 269.96	Volume: 342.5
Hydrophobic surface: 562.935	Hydrophilic surface: 71.189

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.