MMsINC Database Search


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

MMsINC code: MMs02882128

Type: Neutral
Formula: C₂₃H₂₅NOS

SMILES:

S1C(N(CC1COc1c2c(ccc1)cccc2)Cc1ccccc1)(C)C

InChI:

InChI=1/C23H25NOS/c1-23(2)24(15-18-9-4-3-5-10-18)16-20(26-23)17-25-22-14-8-12-19-11-6-7-13-21(19)22/h3-14,20H,15-17H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.398 kcal/mol

Physical Properties
Molecular Weight: 363.525 g/mol	logS: -6.83003	SlogP: 5.8387	Reactive groups: 0

Topological Properties
Globularity: 0.207832	Sterimol/B1: 2.51058	Sterimol/B2: 4.50414	Sterimol/B3: 5.26067
Sterimol/B4: 9.40163	Sterimol/L: 15.6363

Surface and Volume Properties
Accessible surface: 628.775	Positive charged surface: 355.879	Negative charged surface: 262.821	Volume: 370.75
Hydrophobic surface: 561.427	Hydrophilic surface: 67.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.