MMsINC Database Search


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

MMsINC code: MMs01313735

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S₂

SMILES:

Clc1ccccc1/C(=N/S(=O)(=O)c1sccc1)/N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H20ClN3O2S2/c22-19-10-5-4-9-18(19)21(23-29(26,27)20-11-6-16-28-20)25-14-12-24(13-15-25)17-7-2-1-3-8-17/h1-11,16H,12-15H2/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.333 kcal/mol

Physical Properties
Molecular Weight: 445.995 g/mol	logS: -6.13663	SlogP: 4.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0829665	Sterimol/B1: 3.43769	Sterimol/B2: 5.30335	Sterimol/B3: 5.36923
Sterimol/B4: 8.09135	Sterimol/L: 16.8598

Surface and Volume Properties
Accessible surface: 673.955	Positive charged surface: 340.426	Negative charged surface: 333.528	Volume: 391.25
Hydrophobic surface: 610.788	Hydrophilic surface: 63.167

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.