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MMsINC code: MMs00681398

Type: Neutral
Formula: C₂₅H₂₆N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O2S/c1-2-29-24(28)21-13-15-22(16-14-21)27-25(30)26-18-17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,23H,2,17-18H2,1H3,(H2,26,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.326 kcal/mol

Physical Properties
Molecular Weight: 418.561 g/mol	logS: -7.02737	SlogP: 5.3719	Reactive groups: 0

Topological Properties
Globularity: 0.0503902	Sterimol/B1: 3.14872	Sterimol/B2: 4.5569	Sterimol/B3: 4.87603
Sterimol/B4: 6.02032	Sterimol/L: 23.0357

Surface and Volume Properties
Accessible surface: 750.259	Positive charged surface: 454.071	Negative charged surface: 296.189	Volume: 418
Hydrophobic surface: 599.707	Hydrophilic surface: 150.552

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.