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MMsINC code: MMs00430532

Type: Ionized
Formula: C₁₈H₂₅FN₅OS+

SMILES:

S(C)c1nnc(n1C)C1CC[NH+](CC1)CC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C18H24FN5OS/c1-23-17(21-22-18(23)26-2)14-7-9-24(10-8-14)12-16(25)20-11-13-3-5-15(19)6-4-13/h3-6,14H,7-12H2,1-2H3,(H,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9103 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -3.90327	SlogP: 1.3804	Reactive groups: 0

Topological Properties
Globularity: 0.0440381	Sterimol/B1: 2.30628	Sterimol/B2: 2.68237	Sterimol/B3: 5.11031
Sterimol/B4: 5.81462	Sterimol/L: 22.56

Surface and Volume Properties
Accessible surface: 670.141	Positive charged surface: 442.247	Negative charged surface: 227.894	Volume: 359.375
Hydrophobic surface: 525.297	Hydrophilic surface: 144.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00430531
ASINEX-ZINC05001377