MMsINC Database Search


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MMsINC code: MMs01646079

Type: Neutral
Formula: C₁₆H₁₈FN₄S+

SMILES:

s1c2c(ncnc2NCC[NH+](C)C)cc1-c1ccc(F)cc1

InChI:

InChI=1/C16H17FN4S/c1-21(2)8-7-18-16-15-13(19-10-20-16)9-14(22-15)11-3-5-12(17)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2034 kcal/mol

Physical Properties
Molecular Weight: 317.412 g/mol	logS: -4.42835	SlogP: 2.0538	Reactive groups: 0

Topological Properties
Globularity: 0.0283954	Sterimol/B1: 2.41461	Sterimol/B2: 2.6543	Sterimol/B3: 3.96392
Sterimol/B4: 7.96311	Sterimol/L: 17.9038

Surface and Volume Properties
Accessible surface: 577.605	Positive charged surface: 401.159	Negative charged surface: 176.445	Volume: 300.875
Hydrophobic surface: 431.423	Hydrophilic surface: 146.182

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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Ions/Tautomers related molecules

MMs01646080
ENAMINE-ZINC05937060