MMsINC Database Search


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MMsINC code: MMs01278952

Type: Neutral
Formula: C₁₈H₁₈FN₃OS

SMILES:

S(CCCC(=O)NCc1ccccc1F)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18FN3OS/c19-14-7-2-1-6-13(14)12-20-17(23)10-5-11-24-18-21-15-8-3-4-9-16(15)22-18/h1-4,6-9H,5,10-12H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0338 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.74686	SlogP: 4.1571	Reactive groups: 0

Topological Properties
Globularity: 0.0233841	Sterimol/B1: 2.41685	Sterimol/B2: 3.65807	Sterimol/B3: 5.04463
Sterimol/B4: 5.35668	Sterimol/L: 20.8964

Surface and Volume Properties
Accessible surface: 636.598	Positive charged surface: 372.547	Negative charged surface: 264.051	Volume: 319
Hydrophobic surface: 493.696	Hydrophilic surface: 142.902

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.