MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02039747

Type: Neutral
Formula: C₂₂H₁₈FN₃OS

SMILES:

S(CCNC(=O)c1cc2c(cc1)cccc2)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C22H18FN3OS/c23-19-9-7-16(8-10-19)20-14-25-22(26-20)28-12-11-24-21(27)18-6-5-15-3-1-2-4-17(15)13-18/h1-10,13-14H,11-12H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4818 kcal/mol

Physical Properties
Molecular Weight: 391.47 g/mol	logS: -8.12075	SlogP: 4.8911	Reactive groups: 0

Topological Properties
Globularity: 0.00175355	Sterimol/B1: 2.37262	Sterimol/B2: 2.3776	Sterimol/B3: 3.09254
Sterimol/B4: 5.8654	Sterimol/L: 23.871

Surface and Volume Properties
Accessible surface: 680.474	Positive charged surface: 362.967	Negative charged surface: 306.436	Volume: 366.25
Hydrophobic surface: 556.829	Hydrophilic surface: 123.645

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.