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MMsINC code: MMs03615414

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S=C(Nc1ccc(OCC)cc1)N(Cc1cccnc1)Cc1cccnc1

InChI:

InChI=1/C21H22N4OS/c1-2-26-20-9-7-19(8-10-20)24-21(27)25(15-17-5-3-11-22-13-17)16-18-6-4-12-23-14-18/h3-14H,2,15-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.098 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -4.17289	SlogP: 4.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0663946	Sterimol/B1: 3.77754	Sterimol/B2: 3.94307	Sterimol/B3: 6.51847
Sterimol/B4: 7.82546	Sterimol/L: 17.129

Surface and Volume Properties
Accessible surface: 649.174	Positive charged surface: 431.421	Negative charged surface: 217.753	Volume: 369.375
Hydrophobic surface: 532.033	Hydrophilic surface: 117.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.