MMsINC Database Search


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

MMsINC code: MMs03179492

Type: Neutral
Formula: C₂₂H₂₀ClNO₂S

SMILES:

Clc1cc2nc(SCC(OCc3ccccc3)=O)c3CCCCc3c2cc1

InChI:

InChI=1/C22H20ClNO2S/c23-16-10-11-18-17-8-4-5-9-19(17)22(24-20(18)12-16)27-14-21(25)26-13-15-6-2-1-3-7-15/h1-3,6-7,10-12H,4-5,8-9,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0859 kcal/mol

Physical Properties
Molecular Weight: 397.926 g/mol	logS: -7.77923	SlogP: 5.86884	Reactive groups: 1

Topological Properties
Globularity: 0.030175	Sterimol/B1: 3.61699	Sterimol/B2: 3.62574	Sterimol/B3: 6.33553
Sterimol/B4: 6.74696	Sterimol/L: 18.6686

Surface and Volume Properties
Accessible surface: 675.749	Positive charged surface: 371.99	Negative charged surface: 298.351	Volume: 369
Hydrophobic surface: 587.706	Hydrophilic surface: 88.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.