MMsINC Database Search


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

MMsINC code: MMs02786451

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2ccc(cc2)CC)ccc1

InChI:

InChI=1/C22H21ClN2O3S/c1-2-17-11-13-19(14-12-17)24-22(26)16-25(20-8-6-7-18(23)15-20)29(27,28)21-9-4-3-5-10-21/h3-15H,2,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.005 kcal/mol

Physical Properties
Molecular Weight: 428.94 g/mol	logS: -6.84216	SlogP: 4.73637	Reactive groups: 0

Topological Properties
Globularity: 0.184152	Sterimol/B1: 4.49851	Sterimol/B2: 5.41145	Sterimol/B3: 5.70484
Sterimol/B4: 5.99114	Sterimol/L: 15.4947

Surface and Volume Properties
Accessible surface: 661.672	Positive charged surface: 344.186	Negative charged surface: 317.487	Volume: 388.625
Hydrophobic surface: 553.24	Hydrophilic surface: 108.432

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.