MMsINC Database Search


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MMsINC code: MMs01558049

Type: Neutral
Formula: C₂₀H₁₄FN₃OS

SMILES:

s1cccc1\C=C(/C(=O)Nc1[nH]c2c(n1)cccc2)\c1ccc(F)cc1

InChI:

InChI=1/C20H14FN3OS/c21-14-9-7-13(8-10-14)16(12-15-4-3-11-26-15)19(25)24-20-22-17-5-1-2-6-18(17)23-20/h1-12H,(H2,22,23,24,25)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1464 kcal/mol

Physical Properties
Molecular Weight: 363.416 g/mol	logS: -6.76127	SlogP: 4.9428	Reactive groups: 0

Topological Properties
Globularity: 0.0331238	Sterimol/B1: 3.49486	Sterimol/B2: 3.69058	Sterimol/B3: 4.24952
Sterimol/B4: 6.86553	Sterimol/L: 17.6029

Surface and Volume Properties
Accessible surface: 588.327	Positive charged surface: 307.436	Negative charged surface: 280.891	Volume: 326.125
Hydrophobic surface: 501.06	Hydrophilic surface: 87.267

Pharmacophoric Properties
Hydrogen bond donors: 3	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.