MMsINC Database Search


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MMsINC code: MMs00800022

Type: Neutral
Formula: C₂₁H₂₂FN₅OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1nnc(n1C)-c1ccccc1F

InChI:

InChI=1/C21H22FN5OS/c1-25-20(17-9-5-6-10-18(17)22)23-24-21(25)29-15-19(28)27-13-11-26(12-14-27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.436 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -6.41834	SlogP: 3.4213	Reactive groups: 0

Topological Properties
Globularity: 0.0369768	Sterimol/B1: 2.65651	Sterimol/B2: 3.26469	Sterimol/B3: 4.31515
Sterimol/B4: 6.9871	Sterimol/L: 21.7475

Surface and Volume Properties
Accessible surface: 679.742	Positive charged surface: 418.601	Negative charged surface: 261.141	Volume: 378.25
Hydrophobic surface: 566.557	Hydrophilic surface: 113.185

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.