MMsINC Database Search


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MMsINC code: MMs00422049

Type: Tautomer
Formula: C₁₄H₁₆FN₃S

SMILES:

S(CCCNCc1ccc(F)cc1)c1ncccn1

InChI:

InChI=1/C14H16FN3S/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14/h1,3-6,8-9,16H,2,7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6295 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -3.94247	SlogP: 3.1541	Reactive groups: 0

Topological Properties
Globularity: 0.0389367	Sterimol/B1: 3.22019	Sterimol/B2: 3.53598	Sterimol/B3: 3.79868
Sterimol/B4: 4.29043	Sterimol/L: 18.937

Surface and Volume Properties
Accessible surface: 540.037	Positive charged surface: 352.605	Negative charged surface: 187.432	Volume: 266.625
Hydrophobic surface: 455.147	Hydrophilic surface: 84.89

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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Parent related molecule:

MMs00422048
ASINEX-ZINC04984070