MMsINC Database Search


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MMsINC code: MMs00476174

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S1C2N(C(C(=O)NC(C)c3ccccc3)C1(C)C)C(=O)c1c2cccc1

InChI:

InChI=1/C21H22N2O2S/c1-13(14-9-5-4-6-10-14)22-18(24)17-21(2,3)26-20-16-12-8-7-11-15(16)19(25)23(17)20/h4-13,17,20H,1-3H3,(H,22,24)/t13-,17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.374 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.49097	SlogP: 4.1034	Reactive groups: 0

Topological Properties
Globularity: 0.104742	Sterimol/B1: 2.16961	Sterimol/B2: 4.78922	Sterimol/B3: 4.79062
Sterimol/B4: 6.01841	Sterimol/L: 17.7296

Surface and Volume Properties
Accessible surface: 606.61	Positive charged surface: 328.317	Negative charged surface: 278.294	Volume: 353.875
Hydrophobic surface: 468.975	Hydrophilic surface: 137.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.