MMsINC Database Search


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

MMsINC code: MMs00726712

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)N1CCc3c(C1)cccc3)cccc2

InChI:

InChI=1/C24H20N2O2S/c27-23(25-12-11-17-6-1-2-7-18(17)14-25)16-26-15-20(19-8-3-4-9-21(19)26)24(28)22-10-5-13-29-22/h1-10,13,15H,11-12,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.3 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -5.46662	SlogP: 5.05147	Reactive groups: 0

Topological Properties
Globularity: 0.0833373	Sterimol/B1: 3.8378	Sterimol/B2: 4.53285	Sterimol/B3: 5.34764
Sterimol/B4: 8.49074	Sterimol/L: 16.4351

Surface and Volume Properties
Accessible surface: 663.763	Positive charged surface: 347.025	Negative charged surface: 311.174	Volume: 379.5
Hydrophobic surface: 598.614	Hydrophilic surface: 65.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.