MMsINC Database Search


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MMsINC code: MMs01015388

Type: Neutral
Formula: C₂₁H₂₃FN₄OS

SMILES:

S(Cc1cc(F)ccc1)c1nc2c(n1CC(=O)N1CCCCCC1)cncc2

InChI:

InChI=1/C21H23FN4OS/c22-17-7-5-6-16(12-17)15-28-21-24-18-8-9-23-13-19(18)26(21)14-20(27)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.075 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -5.14897	SlogP: 4.7981	Reactive groups: 0

Topological Properties
Globularity: 0.12952	Sterimol/B1: 2.76803	Sterimol/B2: 3.74638	Sterimol/B3: 5.37878
Sterimol/B4: 10.6063	Sterimol/L: 14.1066

Surface and Volume Properties
Accessible surface: 659.366	Positive charged surface: 441.859	Negative charged surface: 217.507	Volume: 376.375
Hydrophobic surface: 580.296	Hydrophilic surface: 79.07

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.