MMsINC Database Search


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MMsINC code: MMs02153663

Type: Neutral
Formula: C₂₀H₁₄F₃N₃S

SMILES:

s1cccc1-c1nn2c(N=C(C=C2C(F)(F)F)c2cc3CCCc3cc2)c1

InChI:

InChI=1/C20H14F3N3S/c21-20(22,23)18-10-15(14-7-6-12-3-1-4-13(12)9-14)24-19-11-16(25-26(18)19)17-5-2-8-27-17/h2,5-11H,1,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6526 kcal/mol

Physical Properties
Molecular Weight: 385.413 g/mol	logS: -7.43168	SlogP: 6.05774	Reactive groups: 0

Topological Properties
Globularity: 0.00906235	Sterimol/B1: 2.62218	Sterimol/B2: 2.86882	Sterimol/B3: 3.81549
Sterimol/B4: 7.12222	Sterimol/L: 18.3927

Surface and Volume Properties
Accessible surface: 609.495	Positive charged surface: 272.54	Negative charged surface: 336.955	Volume: 330.125
Hydrophobic surface: 480.058	Hydrophilic surface: 129.437

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: 0

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Ions/Tautomers related molecules: no related molecules available.