MMsINC Database Search


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

MMsINC code: MMs01175091

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NC(C(C)C)C

InChI:

InChI=1/C21H24N2O2S/c1-14(2)15(3)22-21(25)17-8-6-7-16(11-17)12-23-18-9-4-5-10-19(18)26-13-20(23)24/h4-11,14-15H,12-13H2,1-3H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.136 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.62321	SlogP: 4.3662	Reactive groups: 0

Topological Properties
Globularity: 0.0805082	Sterimol/B1: 3.33286	Sterimol/B2: 4.97823	Sterimol/B3: 5.26747
Sterimol/B4: 6.41969	Sterimol/L: 16.881

Surface and Volume Properties
Accessible surface: 618.135	Positive charged surface: 367.322	Negative charged surface: 250.813	Volume: 359.625
Hydrophobic surface: 455.118	Hydrophilic surface: 163.017

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.