MMsINC Database Search


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MMsINC code: MMs01859843

Type: Neutral
Formula: C₂₅H₂₆N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O2S/c1-29-24(28)18-19-12-14-22(15-13-19)27-25(30)26-17-16-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H2,26,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.125 kcal/mol

Physical Properties
Molecular Weight: 418.561 g/mol	logS: -6.76163	SlogP: 4.91067	Reactive groups: 1

Topological Properties
Globularity: 0.0508719	Sterimol/B1: 3.34743	Sterimol/B2: 3.45677	Sterimol/B3: 4.83268
Sterimol/B4: 7.51295	Sterimol/L: 22.5893

Surface and Volume Properties
Accessible surface: 744.908	Positive charged surface: 470.151	Negative charged surface: 274.757	Volume: 416.375
Hydrophobic surface: 616.259	Hydrophilic surface: 128.649

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.