MMsINC Database Search


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MMsINC code: MMs02737414

Type: Neutral
Formula: C₂₃H₂₇FN₄O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(F)cc1)CC)c1cccc
c1

InChI:

InChI=1/C23H27FN4O3S/c1-5-27(32(30,31)19-9-7-6-8-10-19)16-22(29)25-21-15-20(23(2,3)4)26-28(21)18-13-11-17(24)12-14-18/h6-15H,5,16H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.554 kcal/mol

Physical Properties
Molecular Weight: 458.558 g/mol	logS: -5.30093	SlogP: 3.9582	Reactive groups: 0

Topological Properties
Globularity: 0.0852027	Sterimol/B1: 2.40953	Sterimol/B2: 4.70748	Sterimol/B3: 6.59539
Sterimol/B4: 9.03078	Sterimol/L: 18.0307

Surface and Volume Properties
Accessible surface: 742.936	Positive charged surface: 407.128	Negative charged surface: 335.808	Volume: 426.125
Hydrophobic surface: 591.064	Hydrophilic surface: 151.872

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.