MMsINC Database Search


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

MMsINC code: MMs00182836

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccccc2)Cc2ccccc2)ccc1

InChI:

InChI=1/C21H19ClN2O3S/c22-18-10-7-11-19(14-18)23-21(25)16-24(15-17-8-3-1-4-9-17)28(26,27)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2992 kcal/mol

Physical Properties
Molecular Weight: 414.913 g/mol	logS: -5.79706	SlogP: 4.436	Reactive groups: 0

Topological Properties
Globularity: 0.0926346	Sterimol/B1: 2.28181	Sterimol/B2: 3.81881	Sterimol/B3: 3.91895
Sterimol/B4: 8.54129	Sterimol/L: 17.3887

Surface and Volume Properties
Accessible surface: 631.517	Positive charged surface: 325.784	Negative charged surface: 305.732	Volume: 373.875
Hydrophobic surface: 558.725	Hydrophilic surface: 72.792

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.