MMsINC Database Search


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MMsINC code: MMs01148258

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₃S

SMILES:

S(Cc1cc(F)ccc1F)c1ncc(n1Cc1cc2OCOc2cc1)CO

InChI:

InChI=1/C19H16F2N2O3S/c20-14-2-3-16(21)13(6-14)10-27-19-22-7-15(9-24)23(19)8-12-1-4-17-18(5-12)26-11-25-17/h1-7,24H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2164 kcal/mol

Physical Properties
Molecular Weight: 390.41 g/mol	logS: -5.51105	SlogP: 4.5221	Reactive groups: 0

Topological Properties
Globularity: 0.0641783	Sterimol/B1: 2.94397	Sterimol/B2: 3.8697	Sterimol/B3: 4.05153
Sterimol/B4: 7.49366	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 613.461	Positive charged surface: 384.451	Negative charged surface: 229.01	Volume: 336
Hydrophobic surface: 451.337	Hydrophilic surface: 162.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.