MMsINC Database Search


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MMsINC code: MMs01062585

Type: Neutral
Formula: C₁₉H₂₀FN₃S

SMILES:

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

InChI:

InChI=1/C19H20FN3S/c1-2-3-12-21-18-15-9-5-7-11-17(15)22-19(23-18)24-13-14-8-4-6-10-16(14)20/h4-11H,2-3,12-13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2541 kcal/mol

Physical Properties
Molecular Weight: 341.454 g/mol	logS: -6.97236	SlogP: 5.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0385171	Sterimol/B1: 2.55121	Sterimol/B2: 3.63204	Sterimol/B3: 3.85273
Sterimol/B4: 10.3452	Sterimol/L: 17.8332

Surface and Volume Properties
Accessible surface: 629.352	Positive charged surface: 379.977	Negative charged surface: 243.966	Volume: 329.375
Hydrophobic surface: 522.661	Hydrophilic surface: 106.691

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.