MMsINC Database Search


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MMsINC code: MMs01015410

Type: Neutral
Formula: C₂₁H₂₃FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)N1CCCCCC1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6669 kcal/mol

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

Topological Properties
Globularity: 0.12763	Sterimol/B1: 2.85027	Sterimol/B2: 4.917	Sterimol/B3: 5.2967
Sterimol/B4: 9.44908	Sterimol/L: 14.291

Surface and Volume Properties
Accessible surface: 658.625	Positive charged surface: 444.543	Negative charged surface: 214.083	Volume: 374.125
Hydrophobic surface: 580.158	Hydrophilic surface: 78.467

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.