MMsINC Database Search


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

MMsINC code: MMs00185032

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)N2CCc3c(C2)cccc3)ccc1

InChI:

InChI=1/C23H21ClN2O3S/c24-20-9-6-10-21(15-20)26(30(28,29)22-11-2-1-3-12-22)17-23(27)25-14-13-18-7-4-5-8-19(18)16-25/h1-12,15H,13-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7562 kcal/mol

Physical Properties
Molecular Weight: 440.951 g/mol	logS: -5.87494	SlogP: 4.38657	Reactive groups: 0

Topological Properties
Globularity: 0.154906	Sterimol/B1: 2.92623	Sterimol/B2: 4.20358	Sterimol/B3: 5.04597
Sterimol/B4: 10.6893	Sterimol/L: 16.5034

Surface and Volume Properties
Accessible surface: 686.082	Positive charged surface: 354.905	Negative charged surface: 331.177	Volume: 397.375
Hydrophobic surface: 620.162	Hydrophilic surface: 65.92

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.