MMsINC Database Search


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MMsINC code: MMs01140547

Type: Neutral
Formula: C₂₀H₂₉FN₄OS

SMILES:

s1nc(nc1N(CCCC)CCC(=O)NC(CC)C)Cc1ccc(F)cc1

InChI:

InChI=1/C20H29FN4OS/c1-4-6-12-25(13-11-19(26)22-15(3)5-2)20-23-18(24-27-20)14-16-7-9-17(21)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5796 kcal/mol

Physical Properties
Molecular Weight: 392.543 g/mol	logS: -5.13511	SlogP: 4.17927	Reactive groups: 0

Topological Properties
Globularity: 0.100434	Sterimol/B1: 2.58551	Sterimol/B2: 3.56615	Sterimol/B3: 3.71601
Sterimol/B4: 12.1545	Sterimol/L: 15.4452

Surface and Volume Properties
Accessible surface: 716.154	Positive charged surface: 500.841	Negative charged surface: 215.313	Volume: 390.375
Hydrophobic surface: 581.494	Hydrophilic surface: 134.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.