MMsINC Database Search


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

MMsINC code: MMs00516723

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC(Nc1ccccc1OC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O3S/c1-26-21-15-9-8-14-19(21)23-20(17-10-4-2-5-11-17)16-22-27(24,25)18-12-6-3-7-13-18/h2-15,20,22-23H,16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4719 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.63194	SlogP: 3.9224	Reactive groups: 0

Topological Properties
Globularity: 0.192089	Sterimol/B1: 2.16175	Sterimol/B2: 3.14062	Sterimol/B3: 6.41005
Sterimol/B4: 10.5524	Sterimol/L: 15.385

Surface and Volume Properties
Accessible surface: 655.645	Positive charged surface: 381.436	Negative charged surface: 274.209	Volume: 362.875
Hydrophobic surface: 571.363	Hydrophilic surface: 84.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.