MMsINC Database Search


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MMsINC code: MMs01300365

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C19H20F2N2O3S/c1-3-23(4-2)27(25,26)16-9-5-14(6-10-16)7-12-19(24)22-18-11-8-15(20)13-17(18)21/h5-13H,3-4H2,1-2H3,(H,22,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.934 kcal/mol

Physical Properties
Molecular Weight: 394.442 g/mol	logS: -5.01863	SlogP: 3.6472	Reactive groups: 0

Topological Properties
Globularity: 0.031478	Sterimol/B1: 2.57469	Sterimol/B2: 2.74266	Sterimol/B3: 4.98736
Sterimol/B4: 6.68779	Sterimol/L: 20.5377

Surface and Volume Properties
Accessible surface: 634.228	Positive charged surface: 330.207	Negative charged surface: 304.021	Volume: 350.625
Hydrophobic surface: 496.123	Hydrophilic surface: 138.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.