MMsINC Database Search


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MMsINC code: MMs01627737

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(Oc1ccc(F)cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C19H20F2N2O4S/c1-14(27-17-6-2-15(20)3-7-17)19(24)22-10-12-23(13-11-22)28(25,26)18-8-4-16(21)5-9-18/h2-9,14H,10-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0568 kcal/mol

Physical Properties
Molecular Weight: 410.441 g/mol	logS: -4.27575	SlogP: 2.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0560087	Sterimol/B1: 2.47847	Sterimol/B2: 3.85403	Sterimol/B3: 5.4895
Sterimol/B4: 5.57755	Sterimol/L: 19.1119

Surface and Volume Properties
Accessible surface: 632.106	Positive charged surface: 337.183	Negative charged surface: 294.923	Volume: 348.125
Hydrophobic surface: 524.607	Hydrophilic surface: 107.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.