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MMsINC code: MMs01426822

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S₂

SMILES:

Clc1sc(S(=O)(=O)NC(CNCc2ccc(cc2)C)c2ccccc2)cc1

InChI:

InChI=1/C20H21ClN2O2S2/c1-15-7-9-16(10-8-15)13-22-14-18(17-5-3-2-4-6-17)23-27(24,25)20-12-11-19(21)26-20/h2-12,18,22-23H,13-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4448 kcal/mol

Physical Properties
Molecular Weight: 420.985 g/mol	logS: -6.01008	SlogP: 4.88122	Reactive groups: 0

Topological Properties
Globularity: 0.11776	Sterimol/B1: 3.78738	Sterimol/B2: 4.52701	Sterimol/B3: 4.68707
Sterimol/B4: 7.32705	Sterimol/L: 17.456

Surface and Volume Properties
Accessible surface: 664.061	Positive charged surface: 331.139	Negative charged surface: 332.921	Volume: 378.75
Hydrophobic surface: 585.894	Hydrophilic surface: 78.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01426823
ENAMINE-ZINC03412696