MMsINC Database Search


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MMsINC code: MMs00477156

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1CN(C(=O)C(NC(=O)c1sccc1)Cc1ccccc1)C

InChI:

InChI=1/C22H21ClN2O2S/c1-25(15-17-10-5-6-11-18(17)23)22(27)19(14-16-8-3-2-4-9-16)24-21(26)20-12-7-13-28-20/h2-13,19H,14-15H2,1H3,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1921 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -5.73582	SlogP: 4.66757	Reactive groups: 0

Topological Properties
Globularity: 0.109634	Sterimol/B1: 2.33385	Sterimol/B2: 4.60131	Sterimol/B3: 5.80238
Sterimol/B4: 7.68923	Sterimol/L: 16.1148

Surface and Volume Properties
Accessible surface: 637.668	Positive charged surface: 332.395	Negative charged surface: 305.273	Volume: 384.625
Hydrophobic surface: 585.652	Hydrophilic surface: 52.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.