MMsINC Database Search


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MMsINC code: MMs00744337

Type: Neutral
Formula: C₂₂H₂₀ClNOS₂

SMILES:

Clc1ccc(SC(C(=O)Nc2ccc(cc2)CSc2ccccc2)C)cc1

InChI:

InChI=1/C22H20ClNOS2/c1-16(27-21-13-9-18(23)10-14-21)22(25)24-19-11-7-17(8-12-19)15-26-20-5-3-2-4-6-20/h2-14,16H,15H2,1H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.679 kcal/mol

Physical Properties
Molecular Weight: 413.993 g/mol	logS: -8.25351	SlogP: 7.018	Reactive groups: 0

Topological Properties
Globularity: 0.0446871	Sterimol/B1: 1.96975	Sterimol/B2: 3.42558	Sterimol/B3: 4.34909
Sterimol/B4: 10.2112	Sterimol/L: 19.3878

Surface and Volume Properties
Accessible surface: 691.216	Positive charged surface: 331.305	Negative charged surface: 359.911	Volume: 386.875
Hydrophobic surface: 581.66	Hydrophilic surface: 109.556

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

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Ions/Tautomers related molecules: no related molecules available.