MMsINC Database Search


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MMsINC code: MMs03903245

Type: Neutral
Formula: C₂₃H₂₅N₃OS

SMILES:

s1ccc(C)c1C(=O)N=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H25N3OS/c1-16-14-15-28-22(16)23(27)24-21(17-6-10-19(11-7-17)25(2)3)18-8-12-20(13-9-18)26(4)5/h6-15H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.724 kcal/mol

Physical Properties
Molecular Weight: 391.539 g/mol	logS: -5.52963	SlogP: 4.86632	Reactive groups: 0

Topological Properties
Globularity: 0.0589102	Sterimol/B1: 3.54936	Sterimol/B2: 3.7717	Sterimol/B3: 5.61961
Sterimol/B4: 9.54677	Sterimol/L: 15.8984

Surface and Volume Properties
Accessible surface: 687.041	Positive charged surface: 487.218	Negative charged surface: 199.823	Volume: 394.25
Hydrophobic surface: 674.162	Hydrophilic surface: 12.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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.