MMsINC Database Search


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

MMsINC code: MMs02768413

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H20ClN3O3S/c22-19-10-8-17(9-11-19)15-25(29(27,28)20-6-2-1-3-7-20)16-21(26)24-14-18-5-4-12-23-13-18/h1-13H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0495 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -4.48296	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.0725481	Sterimol/B1: 2.36557	Sterimol/B2: 2.944	Sterimol/B3: 4.83165
Sterimol/B4: 11.8078	Sterimol/L: 17.2363

Surface and Volume Properties
Accessible surface: 674.627	Positive charged surface: 371.85	Negative charged surface: 302.777	Volume: 387.25
Hydrophobic surface: 573.835	Hydrophilic surface: 100.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.