MMsINC Database Search


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MMsINC code: MMs00896890

Type: Neutral
Formula: C₂₀H₁₆FN₃OS

SMILES:

S(Cc1ccccc1F)c1nc(NCc2occc2)c2c(n1)cccc2

InChI:

InChI=1/C20H16FN3OS/c21-17-9-3-1-6-14(17)13-26-20-23-18-10-4-2-8-16(18)19(24-20)22-12-15-7-5-11-25-15/h1-11H,12-13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6345 kcal/mol

Physical Properties
Molecular Weight: 365.432 g/mol	logS: -7.44763	SlogP: 5.7991	Reactive groups: 0

Topological Properties
Globularity: 0.0460097	Sterimol/B1: 2.42088	Sterimol/B2: 3.20478	Sterimol/B3: 5.06323
Sterimol/B4: 8.47292	Sterimol/L: 18.5343

Surface and Volume Properties
Accessible surface: 638.727	Positive charged surface: 327.895	Negative charged surface: 305.438	Volume: 335.5
Hydrophobic surface: 539.517	Hydrophilic surface: 99.21

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.