MMsINC Database Search


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

MMsINC code: MMs00325766

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2c3c(cccc3)C(Nc3ccccc3)CC2C)cc1

InChI:

InChI=1/C22H21ClN2O2S/c1-16-15-21(24-18-7-3-2-4-8-18)20-9-5-6-10-22(20)25(16)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,21,24H,15H2,1H3/t16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.622 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -6.09877	SlogP: 5.5762	Reactive groups: 0

Topological Properties
Globularity: 0.109252	Sterimol/B1: 2.35511	Sterimol/B2: 4.08457	Sterimol/B3: 4.97059
Sterimol/B4: 8.15031	Sterimol/L: 17.6444

Surface and Volume Properties
Accessible surface: 630.418	Positive charged surface: 305.953	Negative charged surface: 324.465	Volume: 372
Hydrophobic surface: 555.277	Hydrophilic surface: 75.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.