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MMsINC code: MMs01019306

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)Nc3ccc(cc3)CC)c2cc1

InChI:

InChI=1/C20H19ClN2O2S/c1-3-13-4-7-15(8-5-13)22-19(24)12-26-18-11-20(25)23(2)17-10-14(21)6-9-16(17)18/h4-11H,3,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9883 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -6.88649	SlogP: 4.59157	Reactive groups: 0

Topological Properties
Globularity: 0.0145386	Sterimol/B1: 2.38022	Sterimol/B2: 3.92177	Sterimol/B3: 5.11701
Sterimol/B4: 5.22627	Sterimol/L: 20.9087

Surface and Volume Properties
Accessible surface: 648.46	Positive charged surface: 359.526	Negative charged surface: 288.934	Volume: 354.625
Hydrophobic surface: 515.216	Hydrophilic surface: 133.244

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.