MMsINC Database Search


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MMsINC code: MMs00641750

Type: Neutral
Formula: C₂₁H₁₄F₂N₂OS

SMILES:

S(Cc1c(F)cccc1F)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3034 kcal/mol

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

Topological Properties
Globularity: 0.105123	Sterimol/B1: 2.51671	Sterimol/B2: 3.864	Sterimol/B3: 3.86582
Sterimol/B4: 10.9247	Sterimol/L: 16.0604

Surface and Volume Properties
Accessible surface: 606.775	Positive charged surface: 312.52	Negative charged surface: 294.255	Volume: 339.625
Hydrophobic surface: 551.354	Hydrophilic surface: 55.421

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.