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MMsINC code: MMs00522707

Type: Neutral
Formula: C₂₀H₂₃FN₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN4O2S/c1-24-19-10-7-16(23-28(26,27)17-8-5-15(21)6-9-17)13-18(19)22-20(24)14-25-11-3-2-4-12-25/h5-10,13,23H,2-4,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8982 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -4.11283	SlogP: 4.1247	Reactive groups: 0

Topological Properties
Globularity: 0.105935	Sterimol/B1: 2.12774	Sterimol/B2: 2.77624	Sterimol/B3: 6.26397
Sterimol/B4: 6.74371	Sterimol/L: 17.1891

Surface and Volume Properties
Accessible surface: 643.06	Positive charged surface: 420.596	Negative charged surface: 222.464	Volume: 364
Hydrophobic surface: 541.503	Hydrophilic surface: 101.557

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

MMs00522708
CHEMBLOCK-ZINC01428977