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MMsINC code: MMs02100534

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1ncc(cc1)/C(/S(=O)(=O)c1ccccc1)=C\Nc1cc(C)c(cc1)C

InChI:

InChI=1/C21H19ClN2O2S/c1-15-8-10-18(12-16(15)2)23-14-20(17-9-11-21(22)24-13-17)27(25,26)19-6-4-3-5-7-19/h3-14,23H,1-2H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.185 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -5.95764	SlogP: 5.23624	Reactive groups: 0

Topological Properties
Globularity: 0.0796076	Sterimol/B1: 3.42096	Sterimol/B2: 3.64315	Sterimol/B3: 4.6838
Sterimol/B4: 9.08406	Sterimol/L: 16.4412

Surface and Volume Properties
Accessible surface: 644.517	Positive charged surface: 306.97	Negative charged surface: 337.548	Volume: 364.25
Hydrophobic surface: 565.997	Hydrophilic surface: 78.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.