MMsINC Database Search


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MMsINC code: MMs03036908

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1ccc(cc1)C)Cc1cccnc1

InChI:

InChI=1/C22H23N3OS/c1-17-5-7-18(8-6-17)15-25(16-19-4-3-13-23-14-19)22(27)24-20-9-11-21(26-2)12-10-20/h3-14H,15-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.801 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -5.57774	SlogP: 5.33062	Reactive groups: 0

Topological Properties
Globularity: 0.0918527	Sterimol/B1: 2.42593	Sterimol/B2: 3.75526	Sterimol/B3: 4.26589
Sterimol/B4: 11.3243	Sterimol/L: 16.9482

Surface and Volume Properties
Accessible surface: 644.66	Positive charged surface: 418.958	Negative charged surface: 225.702	Volume: 375.75
Hydrophobic surface: 567.303	Hydrophilic surface: 77.357

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.