MMsINC Database Search


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MMsINC code: MMs00176437

Type: Neutral
Formula: C₁₄H₁₀FN₃S

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4634 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -4.21985	SlogP: 4.0878	Reactive groups: 0

Topological Properties
Globularity: 0.000401913	Sterimol/B1: 2.097	Sterimol/B2: 2.38221	Sterimol/B3: 3.20338
Sterimol/B4: 4.85363	Sterimol/L: 16.4924

Surface and Volume Properties
Accessible surface: 477.652	Positive charged surface: 255.12	Negative charged surface: 222.533	Volume: 243.875
Hydrophobic surface: 426.196	Hydrophilic surface: 51.456

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.