MMsINC Database Search


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MMsINC code: MMs01149020

Type: Neutral
Formula: C₂₃H₂₅FN₄OS

SMILES:

s1nc(nc1N1CCC(CC1)C(=O)NCCc1ccccc1)Cc1ccc(F)cc1

InChI:

InChI=1/C23H25FN4OS/c24-20-8-6-18(7-9-20)16-21-26-23(30-27-21)28-14-11-19(12-15-28)22(29)25-13-10-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.291 kcal/mol

Physical Properties
Molecular Weight: 424.544 g/mol	logS: -5.49103	SlogP: 3.84324	Reactive groups: 0

Topological Properties
Globularity: 0.0356056	Sterimol/B1: 3.4927	Sterimol/B2: 3.98694	Sterimol/B3: 4.50592
Sterimol/B4: 6.29728	Sterimol/L: 22.101

Surface and Volume Properties
Accessible surface: 731.964	Positive charged surface: 481.643	Negative charged surface: 250.321	Volume: 403.625
Hydrophobic surface: 646.613	Hydrophilic surface: 85.351

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.