MMsINC Database Search


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MMsINC code: MMs01582689

Type: Neutral
Formula: C₂₀H₁₇F₂N₂O₃S+

SMILES:

S\C(=N\Cc1occc1)\C([n+]1ccccc1)C(=O)c1ccc(OC(F)F)cc1

InChI:

InChI=1/C20H16F2N2O3S/c21-20(22)27-15-8-6-14(7-9-15)18(25)17(24-10-2-1-3-11-24)19(28)23-13-16-5-4-12-26-16/h1-12,17,20H,13H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.643 kcal/mol

Physical Properties
Molecular Weight: 403.429 g/mol	logS: -5.21987	SlogP: 4.9028	Reactive groups: 0

Topological Properties
Globularity: 0.0972707	Sterimol/B1: 2.46581	Sterimol/B2: 3.24105	Sterimol/B3: 5.29346
Sterimol/B4: 7.98272	Sterimol/L: 18.3114

Surface and Volume Properties
Accessible surface: 641.916	Positive charged surface: 309.797	Negative charged surface: 332.119	Volume: 355
Hydrophobic surface: 448.672	Hydrophilic surface: 193.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.