MMsINC Database Search


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MMsINC code: MMs01171968

Type: Neutral
Formula: C₂₁H₁₄F₂N₂OS

SMILES:

S(Cc1ccc(F)cc1)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C21H14F2N2OS/c22-15-11-9-14(10-12-15)13-27-21-24-18-7-3-1-5-16(18)20(26)25(21)19-8-4-2-6-17(19)23/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4671 kcal/mol

Physical Properties
Molecular Weight: 380.418 g/mol	logS: -7.31502	SlogP: 5.8125	Reactive groups: 0

Topological Properties
Globularity: 0.101982	Sterimol/B1: 3.48395	Sterimol/B2: 3.62325	Sterimol/B3: 3.86979
Sterimol/B4: 9.96944	Sterimol/L: 16.3302

Surface and Volume Properties
Accessible surface: 612.537	Positive charged surface: 306.989	Negative charged surface: 305.548	Volume: 335.625
Hydrophobic surface: 558.743	Hydrophilic surface: 53.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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.