MMsINC Database Search


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MMsINC code: MMs01151854

Type: Neutral
Formula: C₂₁H₂₇FN₄OS

SMILES:

s1nc(nc1N1CCC(CC1)C(=O)NC1CCCCC1)Cc1ccc(F)cc1

InChI:

InChI=1/C21H27FN4OS/c22-17-8-6-15(7-9-17)14-19-24-21(28-25-19)26-12-10-16(11-13-26)20(27)23-18-4-2-1-3-5-18/h6-9,16,18H,1-5,10-14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8838 kcal/mol

Physical Properties
Molecular Weight: 402.538 g/mol	logS: -5.1328	SlogP: 3.93327	Reactive groups: 0

Topological Properties
Globularity: 0.0365112	Sterimol/B1: 3.02751	Sterimol/B2: 4.32022	Sterimol/B3: 4.91019
Sterimol/B4: 5.52647	Sterimol/L: 20.0316

Surface and Volume Properties
Accessible surface: 684.929	Positive charged surface: 498.829	Negative charged surface: 186.101	Volume: 380.375
Hydrophobic surface: 606.35	Hydrophilic surface: 78.579

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.