MMsINC Database Search


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

MMsINC code: MMs01502529

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O3S/c25-22(23-20-12-11-17-7-2-3-8-18(17)15-20)19-9-6-10-21(16-19)28(26,27)24-13-4-1-5-14-24/h2-3,6-12,15-16H,1,4-5,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2596 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.90046	SlogP: 4.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0548505	Sterimol/B1: 3.38644	Sterimol/B2: 3.55144	Sterimol/B3: 4.76852
Sterimol/B4: 7.16195	Sterimol/L: 19.4086

Surface and Volume Properties
Accessible surface: 653.353	Positive charged surface: 374.671	Negative charged surface: 267.199	Volume: 368.25
Hydrophobic surface: 561.673	Hydrophilic surface: 91.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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.