MMsINC Database Search


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

MMsINC code: MMs01188419

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

s1cccc1C(=O)N(Cc1ccncc1)Cc1nccn1Cc1ccc(OC)cc1

InChI:

InChI=1/C23H22N4O2S/c1-29-20-6-4-18(5-7-20)15-26-13-12-25-22(26)17-27(16-19-8-10-24-11-9-19)23(28)21-3-2-14-30-21/h2-14H,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.341 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -3.65768	SlogP: 5.0383	Reactive groups: 0

Topological Properties
Globularity: 0.201408	Sterimol/B1: 3.00853	Sterimol/B2: 6.49859	Sterimol/B3: 6.57274
Sterimol/B4: 6.58737	Sterimol/L: 16.4595

Surface and Volume Properties
Accessible surface: 650.184	Positive charged surface: 442.234	Negative charged surface: 207.95	Volume: 395.25
Hydrophobic surface: 569.618	Hydrophilic surface: 80.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.