MMsINC Database Search


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MMsINC code: MMs01754769

Type: Neutral
Formula: C₁₄H₁₂FN₃OS

SMILES:

S=C(Nc1nc(ccc1)C)NC(=O)c1cc(F)ccc1

InChI:

InChI=1/C14H12FN3OS/c1-9-4-2-7-12(16-9)17-14(20)18-13(19)10-5-3-6-11(15)8-10/h2-8H,1H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.278 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -4.47985	SlogP: 2.65592	Reactive groups: 0

Topological Properties
Globularity: 0.00313539	Sterimol/B1: 2.10313	Sterimol/B2: 2.22255	Sterimol/B3: 2.5127
Sterimol/B4: 6.54578	Sterimol/L: 16.3696

Surface and Volume Properties
Accessible surface: 502.766	Positive charged surface: 265.445	Negative charged surface: 237.321	Volume: 255.625
Hydrophobic surface: 388.931	Hydrophilic surface: 113.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.