MMsINC Database Search


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

MMsINC code: MMs01172776

Type: Neutral
Formula: C₂₃H₂₀ClNO₂S

SMILES:

Clc1ccccc1C(=O)N1CCSC1c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C23H20ClNO2S/c24-21-12-5-4-11-20(21)22(26)25-13-14-28-23(25)18-9-6-10-19(15-18)27-16-17-7-2-1-3-8-17/h1-12,15,23H,13-14,16H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.977 kcal/mol

Physical Properties
Molecular Weight: 409.937 g/mol	logS: -6.76694	SlogP: 6.1687	Reactive groups: 0

Topological Properties
Globularity: 0.0651632	Sterimol/B1: 3.47866	Sterimol/B2: 4.18284	Sterimol/B3: 5.53695
Sterimol/B4: 6.04846	Sterimol/L: 19.8809

Surface and Volume Properties
Accessible surface: 678.037	Positive charged surface: 355.035	Negative charged surface: 323.001	Volume: 382.5
Hydrophobic surface: 611.823	Hydrophilic surface: 66.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.