MMsINC Database Search


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MMsINC code: MMs01636497

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

s1cccc1CN(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C22H22N2O2S/c1-24(16-19-13-8-14-27-19)22(26)20(15-17-9-4-2-5-10-17)23-21(25)18-11-6-3-7-12-18/h2-14,20H,15-16H2,1H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.552 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -5.00153	SlogP: 4.01417	Reactive groups: 0

Topological Properties
Globularity: 0.101556	Sterimol/B1: 3.33352	Sterimol/B2: 4.08731	Sterimol/B3: 4.34855
Sterimol/B4: 7.78954	Sterimol/L: 15.6438

Surface and Volume Properties
Accessible surface: 625.418	Positive charged surface: 354.707	Negative charged surface: 270.711	Volume: 368.625
Hydrophobic surface: 577.559	Hydrophilic surface: 47.859

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.