MMsINC Database Search


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

MMsINC code: MMs00933630

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccccc3)c2NCc2ccccc2)cc1

InChI:

InChI=1/C22H17ClN2O2S/c23-17-11-12-20-19(13-17)22(25-14-16-7-3-1-4-8-16)21(15-24-20)28(26,27)18-9-5-2-6-10-18/h1-13,15H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.908 kcal/mol

Physical Properties
Molecular Weight: 408.909 g/mol	logS: -6.23662	SlogP: 5.5995	Reactive groups: 0

Topological Properties
Globularity: 0.194171	Sterimol/B1: 3.19232	Sterimol/B2: 4.16807	Sterimol/B3: 4.3311
Sterimol/B4: 9.85058	Sterimol/L: 14.04

Surface and Volume Properties
Accessible surface: 613.338	Positive charged surface: 281.481	Negative charged surface: 327.277	Volume: 366.625
Hydrophobic surface: 538.677	Hydrophilic surface: 74.661

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.