MMsINC Database Search


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MMsINC code: MMs01210585

Type: Ionized
Formula: C₁₅H₁₆FN₄OS+

SMILES:

s1c2n(nc(c2cc1C(=O)NCC[NH3+])-c1ccc(F)cc1)C

InChI:

InChI=1/C15H15FN4OS/c1-20-15-11(8-12(22-15)14(21)18-7-6-17)13(19-20)9-2-4-10(16)5-3-9/h2-5,8H,6-7,17H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5084 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -4.63604	SlogP: 1.7718	Reactive groups: 0

Topological Properties
Globularity: 0.0336588	Sterimol/B1: 1.969	Sterimol/B2: 2.87017	Sterimol/B3: 3.08832
Sterimol/B4: 9.1844	Sterimol/L: 16.597

Surface and Volume Properties
Accessible surface: 564.539	Positive charged surface: 364.413	Negative charged surface: 196.013	Volume: 288.5
Hydrophobic surface: 420.651	Hydrophilic surface: 143.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01210584
COMGENEX-ZINC06801250