MMsINC Database Search


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MMsINC code: MMs00580769

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S(c1ccccc1C(=O)NCCOc1ccc(cc1)CCC)c1ccccc1C#N

InChI:

InChI=1/C25H24N2O2S/c1-2-7-19-12-14-21(15-13-19)29-17-16-27-25(28)22-9-4-6-11-24(22)30-23-10-5-3-8-20(23)18-26/h3-6,8-15H,2,7,16-17H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.117 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -8.07628	SlogP: 5.47075	Reactive groups: 0

Topological Properties
Globularity: 0.0360718	Sterimol/B1: 4.11312	Sterimol/B2: 4.31502	Sterimol/B3: 4.52939
Sterimol/B4: 5.00774	Sterimol/L: 23.7241

Surface and Volume Properties
Accessible surface: 745.516	Positive charged surface: 442.851	Negative charged surface: 302.665	Volume: 411
Hydrophobic surface: 610.921	Hydrophilic surface: 134.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.