MMsINC Database Search


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MMsINC code: MMs01053286

Type: Neutral
Formula: C₂₀H₁₅F₂N₃S

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1Cc1ccc(F)cc1

InChI:

InChI=1/C20H15F2N3S/c21-16-7-3-14(4-8-16)12-25-19-18(2-1-11-23-19)24-20(25)26-13-15-5-9-17(22)10-6-15/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1867 kcal/mol

Physical Properties
Molecular Weight: 367.423 g/mol	logS: -7.42641	SlogP: 5.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0815944	Sterimol/B1: 2.29032	Sterimol/B2: 2.62008	Sterimol/B3: 4.606
Sterimol/B4: 10.1007	Sterimol/L: 16.0591

Surface and Volume Properties
Accessible surface: 609.768	Positive charged surface: 343.329	Negative charged surface: 266.439	Volume: 333.5
Hydrophobic surface: 551.936	Hydrophilic surface: 57.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.