MMsINC Database Search


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MMsINC code: MMs01002415

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂S

SMILES:

Clc1ccc(N(C(=O)C2c3c(cccc3)C(=O)N(C)C2c2sccc2)C)cc1

InChI:

InChI=1/C22H19ClN2O2S/c1-24(15-11-9-14(23)10-12-15)22(27)19-16-6-3-4-7-17(16)21(26)25(2)20(19)18-8-5-13-28-18/h3-13,19-20H,1-2H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.948 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -5.68275	SlogP: 5.0705	Reactive groups: 0

Topological Properties
Globularity: 0.283149	Sterimol/B1: 2.11725	Sterimol/B2: 4.2409	Sterimol/B3: 6.47244
Sterimol/B4: 8.86102	Sterimol/L: 15.6261

Surface and Volume Properties
Accessible surface: 609.151	Positive charged surface: 330.935	Negative charged surface: 278.216	Volume: 370.625
Hydrophobic surface: 576.91	Hydrophilic surface: 32.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.