MMsINC Database Search


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MMsINC code: MMs03642456

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1ccccc1C)Cc1cccnc1

InChI:

InChI=1/C22H23N3OS/c1-17-7-3-4-9-19(17)16-25(15-18-8-6-12-23-14-18)22(27)24-20-10-5-11-21(13-20)26-2/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)=118.145 kcal/mol

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

Topological Properties
Globularity: 0.245414	Sterimol/B1: 2.29605	Sterimol/B2: 3.34472	Sterimol/B3: 7.82721
Sterimol/B4: 9.65067	Sterimol/L: 14.0364

Surface and Volume Properties
Accessible surface: 624.204	Positive charged surface: 391.262	Negative charged surface: 232.942	Volume: 374.875
Hydrophobic surface: 530.94	Hydrophilic surface: 93.264

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.