MMsINC Database Search


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MMsINC code: MMs01213381

Type: Neutral
Formula: C₂₁H₁₄F₂N₂OS

SMILES:

S(Cc1ccc(F)cc1)C1=Nc2c(cccc2)C(=O)N1c1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1003 kcal/mol

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

Topological Properties
Globularity: 0.101867	Sterimol/B1: 3.48567	Sterimol/B2: 3.66532	Sterimol/B3: 3.8164
Sterimol/B4: 9.96081	Sterimol/L: 16.3384

Surface and Volume Properties
Accessible surface: 617.511	Positive charged surface: 311.874	Negative charged surface: 305.637	Volume: 335.875
Hydrophobic surface: 559.712	Hydrophilic surface: 57.799

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.