MMsINC Database Search


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MMsINC code: MMs00140807

Type: Neutral
Formula: C₁₄H₁₀FN₃S

SMILES:

s1cc(nc1Nc1ccccc1F)-c1ccncc1

InChI:

InChI=1/C14H10FN3S/c15-11-3-1-2-4-12(11)17-14-18-13(9-19-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8682 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -3.90859	SlogP: 4.0878	Reactive groups: 0

Topological Properties
Globularity: 0.0131611	Sterimol/B1: 2.10598	Sterimol/B2: 2.63289	Sterimol/B3: 3.19307
Sterimol/B4: 5.31976	Sterimol/L: 15.5861

Surface and Volume Properties
Accessible surface: 464.716	Positive charged surface: 268.007	Negative charged surface: 196.71	Volume: 242.375
Hydrophobic surface: 410.601	Hydrophilic surface: 54.115

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