MMsINC Database Search


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MMsINC code: MMs01136978

Type: Neutral
Formula: C₂₀H₂₇FN₄OS

SMILES:

s1nc(nc1N1CCC(CC1)CNC(=O)CCCC)Cc1ccc(F)cc1

InChI:

InChI=1/C20H27FN4OS/c1-2-3-4-19(26)22-14-16-9-11-25(12-10-16)20-23-18(24-27-20)13-15-5-7-17(21)8-6-15/h5-8,16H,2-4,9-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9726 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -5.22108	SlogP: 3.79077	Reactive groups: 0

Topological Properties
Globularity: 0.0392884	Sterimol/B1: 3.23179	Sterimol/B2: 3.96681	Sterimol/B3: 4.09053
Sterimol/B4: 6.26584	Sterimol/L: 22.7182

Surface and Volume Properties
Accessible surface: 705.579	Positive charged surface: 512.128	Negative charged surface: 193.452	Volume: 378.375
Hydrophobic surface: 595.84	Hydrophilic surface: 109.739

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: no related molecules available.