MMsINC Database Search


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

MMsINC code: MMs01047421

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-14-7-9-16(10-8-14)21-19(23)11-12-20(24)22-13-15(2)25-18-6-4-3-5-17(18)22/h3-10,15H,11-13H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.873 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.21262	SlogP: 4.24112	Reactive groups: 0

Topological Properties
Globularity: 0.0228449	Sterimol/B1: 2.72637	Sterimol/B2: 3.33135	Sterimol/B3: 4.93524
Sterimol/B4: 5.92254	Sterimol/L: 19.3713

Surface and Volume Properties
Accessible surface: 630.622	Positive charged surface: 387.848	Negative charged surface: 242.774	Volume: 343.25
Hydrophobic surface: 513.781	Hydrophilic surface: 116.841

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.