MMsINC Database Search


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MMsINC code: MMs00201564

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1CC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.302 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -6.78948	SlogP: 4.30287	Reactive groups: 0

Topological Properties
Globularity: 0.0188852	Sterimol/B1: 2.21322	Sterimol/B2: 2.51366	Sterimol/B3: 3.95241
Sterimol/B4: 7.22068	Sterimol/L: 20.2284

Surface and Volume Properties
Accessible surface: 641.487	Positive charged surface: 388.259	Negative charged surface: 253.228	Volume: 363.25
Hydrophobic surface: 533.974	Hydrophilic surface: 107.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.