MMsINC Database Search


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

MMsINC code: MMs01381501

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C21H24N2O3S/c24-21(22-13-5-1-2-6-14-22)18-9-7-10-19(16-18)27(25,26)23-15-12-17-8-3-4-11-20(17)23/h3-4,7-11,16H,1-2,5-6,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2007 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.30223	SlogP: 3.45417	Reactive groups: 0

Topological Properties
Globularity: 0.0727078	Sterimol/B1: 2.44838	Sterimol/B2: 3.1013	Sterimol/B3: 4.71166
Sterimol/B4: 8.4544	Sterimol/L: 15.9049

Surface and Volume Properties
Accessible surface: 614.939	Positive charged surface: 391.127	Negative charged surface: 223.813	Volume: 357.625
Hydrophobic surface: 536.715	Hydrophilic surface: 78.224

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.