MMsINC Database Search


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

MMsINC code: MMs02878151

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-30-21-13-7-18(8-14-21)15-16-25-23(27)17-26(20-11-9-19(24)10-12-20)31(28,29)22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.871 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -5.90891	SlogP: 3.90277	Reactive groups: 0

Topological Properties
Globularity: 0.135162	Sterimol/B1: 3.17047	Sterimol/B2: 5.61481	Sterimol/B3: 6.28985
Sterimol/B4: 6.84264	Sterimol/L: 17.8711

Surface and Volume Properties
Accessible surface: 725.747	Positive charged surface: 404.797	Negative charged surface: 320.95	Volume: 415.5
Hydrophobic surface: 627.04	Hydrophilic surface: 98.707

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.