MMsINC Database Search


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MMsINC code: MMs00773415

Type: Neutral
Formula: C₂₅H₂₆N₂OS

SMILES:

S(C(C(=O)N1CCN(CC1)Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2OS/c28-25(27-18-16-26(17-19-27)20-21-10-4-1-5-11-21)24(22-12-6-2-7-13-22)29-23-14-8-3-9-15-23/h1-15,24H,16-20H2/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.729 kcal/mol

Physical Properties
Molecular Weight: 402.562 g/mol	logS: -6.05539	SlogP: 5.2263	Reactive groups: 0

Topological Properties
Globularity: 0.14783	Sterimol/B1: 2.33595	Sterimol/B2: 4.36156	Sterimol/B3: 6.49674
Sterimol/B4: 8.58664	Sterimol/L: 17.1259

Surface and Volume Properties
Accessible surface: 678.475	Positive charged surface: 411.719	Negative charged surface: 266.756	Volume: 406.625
Hydrophobic surface: 628.95	Hydrophilic surface: 49.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00773416
CHEMBRIDGE-ZINC04616054