MMsINC Database Search


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

MMsINC code: MMs01717480

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S1CC(N2C1(CCC2=O)c1ccc(cc1)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-15-7-9-17(10-8-15)21-12-11-19(24)23(21)18(14-26-21)20(25)22-13-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,22,25)/t18-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.126 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.26862	SlogP: 3.77992	Reactive groups: 0

Topological Properties
Globularity: 0.175206	Sterimol/B1: 2.09017	Sterimol/B2: 3.99799	Sterimol/B3: 4.48307
Sterimol/B4: 9.87219	Sterimol/L: 14.8061

Surface and Volume Properties
Accessible surface: 599.178	Positive charged surface: 366.928	Negative charged surface: 232.251	Volume: 354.375
Hydrophobic surface: 504.757	Hydrophilic surface: 94.421

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

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.