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MMsINC code: MMs00808181

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(SCCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1

InChI:

InChI=1/C20H21ClN2O2S/c21-15-7-9-16(10-8-15)26-14-11-19(24)22-18-6-2-1-5-17(18)20(25)23-12-3-4-13-23/h1-2,5-10H,3-4,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0619 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -5.61144	SlogP: 4.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0160835	Sterimol/B1: 2.72234	Sterimol/B2: 2.95265	Sterimol/B3: 3.65409
Sterimol/B4: 7.7863	Sterimol/L: 20.9192

Surface and Volume Properties
Accessible surface: 672.553	Positive charged surface: 380.974	Negative charged surface: 291.579	Volume: 358.125
Hydrophobic surface: 577.591	Hydrophilic surface: 94.962

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

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Ions/Tautomers related molecules: no related molecules available.