MMsINC Database Search


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MMsINC code: MMs01636498

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.527 kcal/mol

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

Topological Properties
Globularity: 0.106113	Sterimol/B1: 2.48857	Sterimol/B2: 5.10467	Sterimol/B3: 5.53968
Sterimol/B4: 7.2656	Sterimol/L: 16.7012

Surface and Volume Properties
Accessible surface: 629.449	Positive charged surface: 355.2	Negative charged surface: 274.249	Volume: 369.125
Hydrophobic surface: 579.715	Hydrophilic surface: 49.734

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.