MMsINC Database Search


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MMsINC code: MMs01164702

Type: Neutral
Formula: C₂₃H₂₇FN₄OS

SMILES:

s1nc(nc1N(C(C)C)CCC(=O)NCCc1ccccc1)Cc1ccc(F)cc1

InChI:

InChI=1/C23H27FN4OS/c1-17(2)28(15-13-22(29)25-14-12-18-6-4-3-5-7-18)23-26-21(27-30-23)16-19-8-10-20(24)11-9-19/h3-11,17H,12-16H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.084 kcal/mol

Physical Properties
Molecular Weight: 426.56 g/mol	logS: -5.71851	SlogP: 4.23174	Reactive groups: 0

Topological Properties
Globularity: 0.0627585	Sterimol/B1: 2.42176	Sterimol/B2: 3.52979	Sterimol/B3: 4.2123
Sterimol/B4: 11.5131	Sterimol/L: 18.1231

Surface and Volume Properties
Accessible surface: 745.412	Positive charged surface: 471.041	Negative charged surface: 274.37	Volume: 415.125
Hydrophobic surface: 628.003	Hydrophilic surface: 117.409

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.