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MMsINC code: MMs01930074

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂S

SMILES:

Clc1cc(ccc1)C=1C(=O)c2c(N(C)C=1NC(=O)c1sccc1)cccc2

InChI:

InChI=1/C21H15ClN2O2S/c1-24-16-9-3-2-8-15(16)19(25)18(13-6-4-7-14(22)12-13)20(24)23-21(26)17-10-5-11-27-17/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.819 kcal/mol

Physical Properties
Molecular Weight: 394.882 g/mol	logS: -6.65229	SlogP: 4.8328	Reactive groups: 1

Topological Properties
Globularity: 0.103829	Sterimol/B1: 2.13093	Sterimol/B2: 4.31858	Sterimol/B3: 4.33957
Sterimol/B4: 8.50231	Sterimol/L: 15.2915

Surface and Volume Properties
Accessible surface: 603.767	Positive charged surface: 289.996	Negative charged surface: 313.77	Volume: 353.375
Hydrophobic surface: 544.54	Hydrophilic surface: 59.227

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.