MMsINC Database Search


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MMsINC code: MMs01134296

Type: Neutral
Formula: C₁₉H₂₇FN₄OS

SMILES:

s1nc(nc1N(C(C)C)CCC(=O)NCCCC)Cc1ccc(F)cc1

InChI:

InChI=1/C19H27FN4OS/c1-4-5-11-21-18(25)10-12-24(14(2)3)19-22-17(23-26-19)13-15-6-8-16(20)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0545 kcal/mol

Physical Properties
Molecular Weight: 378.516 g/mol	logS: -4.93334	SlogP: 3.78917	Reactive groups: 0

Topological Properties
Globularity: 0.0735143	Sterimol/B1: 3.58725	Sterimol/B2: 3.76103	Sterimol/B3: 4.33708
Sterimol/B4: 8.56693	Sterimol/L: 19.243

Surface and Volume Properties
Accessible surface: 687.482	Positive charged surface: 475.345	Negative charged surface: 212.137	Volume: 370.5
Hydrophobic surface: 545.853	Hydrophilic surface: 141.629

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.