MMsINC Database Search


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MMsINC code: MMs02170686

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)N1CCS(=NC(=O)c2ccc(cc2)CCCC)CC1

InChI:

InChI=1/C22H25ClN2O2S/c1-2-3-4-17-5-7-18(8-6-17)21(26)24-28-15-13-25(14-16-28)22(27)19-9-11-20(23)12-10-19/h5-12H,2-4,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.699 kcal/mol

Physical Properties
Molecular Weight: 416.973 g/mol	logS: -7.26601	SlogP: 4.88577	Reactive groups: 0

Topological Properties
Globularity: 0.0567812	Sterimol/B1: 3.23189	Sterimol/B2: 4.55368	Sterimol/B3: 5.10787
Sterimol/B4: 7.81481	Sterimol/L: 19.498

Surface and Volume Properties
Accessible surface: 708.635	Positive charged surface: 417.896	Negative charged surface: 290.739	Volume: 393
Hydrophobic surface: 622.141	Hydrophilic surface: 86.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	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.