MMsINC Database Search


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

MMsINC code: MMs01764798

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H24N2O2S/c1-27-20-9-7-18(8-10-20)16-21-22(26)24-23(28-21)25-13-11-19(12-14-25)15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.682 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -5.90135	SlogP: 4.62017	Reactive groups: 0

Topological Properties
Globularity: 0.0369378	Sterimol/B1: 2.39277	Sterimol/B2: 2.79916	Sterimol/B3: 4.02182
Sterimol/B4: 10.1849	Sterimol/L: 18.2778

Surface and Volume Properties
Accessible surface: 676.204	Positive charged surface: 441.255	Negative charged surface: 234.95	Volume: 384.25
Hydrophobic surface: 563.503	Hydrophilic surface: 112.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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.