MMsINC Database Search


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

MMsINC code: MMs00277834

Type: Neutral
Formula: C₂₃H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O3S/c26-23(21-13-11-20(12-14-21)19-7-3-1-4-8-19)24-15-17-25(18-16-24)29(27,28)22-9-5-2-6-10-22/h1-14H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.582 kcal/mol

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -5.70814	SlogP: 3.5003	Reactive groups: 0

Topological Properties
Globularity: 0.0785356	Sterimol/B1: 3.79589	Sterimol/B2: 4.248	Sterimol/B3: 4.2615
Sterimol/B4: 7.14969	Sterimol/L: 19.0643

Surface and Volume Properties
Accessible surface: 662.452	Positive charged surface: 356.535	Negative charged surface: 296.648	Volume: 379.625
Hydrophobic surface: 575.461	Hydrophilic surface: 86.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.