MMsINC Database Search


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MMsINC code: MMs01543012

Type: Neutral
Formula: C₂₂H₂₃FN₄OS

SMILES:

S(CC(=O)N1CCCCC1)c1nnc(n1-c1ccc(F)cc1)Cc1ccccc1

InChI:

InChI=1/C22H23FN4OS/c23-18-9-11-19(12-10-18)27-20(15-17-7-3-1-4-8-17)24-25-22(27)29-16-21(28)26-13-5-2-6-14-26/h1,3-4,7-12H,2,5-6,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3592 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.07485	SlogP: 4.10177	Reactive groups: 0

Topological Properties
Globularity: 0.0774631	Sterimol/B1: 2.3449	Sterimol/B2: 3.31924	Sterimol/B3: 5.76043
Sterimol/B4: 9.26019	Sterimol/L: 16.8023

Surface and Volume Properties
Accessible surface: 676.48	Positive charged surface: 411.08	Negative charged surface: 265.4	Volume: 386.125
Hydrophobic surface: 580.901	Hydrophilic surface: 95.579

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.