MMsINC Database Search


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

MMsINC code: MMs01455357

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H26N2O3S/c1-14-11-15(2)20(16(3)12-14)26(24,25)22(5)13-19(23)21-17(4)18-9-7-6-8-10-18/h6-12,17H,13H2,1-5H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7667 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.36098	SlogP: 3.20526	Reactive groups: 0

Topological Properties
Globularity: 0.132921	Sterimol/B1: 2.19789	Sterimol/B2: 3.82565	Sterimol/B3: 5.18581
Sterimol/B4: 9.60318	Sterimol/L: 15.6936

Surface and Volume Properties
Accessible surface: 615.996	Positive charged surface: 386.787	Negative charged surface: 229.209	Volume: 363.5
Hydrophobic surface: 530.436	Hydrophilic surface: 85.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.