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MMsINC code: MMs00979536

Type: Neutral
Formula: C₂₁H₂₇FN₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCN(CCC)CCC)-c1ccccc1F)C

InChI:

InChI=1/C21H27FN4OS/c1-4-11-26(12-5-2)13-10-23-20(27)18-14-16-19(24-25(3)21(16)28-18)15-8-6-7-9-17(15)22/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.33 kcal/mol

Physical Properties
Molecular Weight: 402.538 g/mol	logS: -5.92492	SlogP: 4.6519	Reactive groups: 0

Topological Properties
Globularity: 0.0458569	Sterimol/B1: 2.11325	Sterimol/B2: 2.40394	Sterimol/B3: 5.95414
Sterimol/B4: 9.13235	Sterimol/L: 20.1511

Surface and Volume Properties
Accessible surface: 728.782	Positive charged surface: 472.827	Negative charged surface: 251.111	Volume: 392.375
Hydrophobic surface: 616.996	Hydrophilic surface: 111.786

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

MMs00979537
CHEMDIV-ZINC05022597