MMsINC Database Search


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MMsINC code: MMs00910815

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂S

SMILES:

Clc1ccccc1Cn1cc(SCC(=O)NCc2occc2)c2c1cccc2

InChI:

InChI=1/C22H19ClN2O2S/c23-19-9-3-1-6-16(19)13-25-14-21(18-8-2-4-10-20(18)25)28-15-22(26)24-12-17-7-5-11-27-17/h1-11,14H,12-13,15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8943 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -6.78442	SlogP: 5.8773	Reactive groups: 0

Topological Properties
Globularity: 0.0452839	Sterimol/B1: 2.75489	Sterimol/B2: 3.1111	Sterimol/B3: 4.48678
Sterimol/B4: 8.94918	Sterimol/L: 17.9234

Surface and Volume Properties
Accessible surface: 681.646	Positive charged surface: 339.722	Negative charged surface: 336.806	Volume: 380.875
Hydrophobic surface: 564.346	Hydrophilic surface: 117.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.