MMsINC Database Search


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MMsINC code: MMs01038642

Type: Neutral
Formula: C₁₉H₂₀FNO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2cc(F)ccc2)C(=O)COc2ccccc2)CC1

InChI:

InChI=1/C19H20FNO4S/c20-16-6-4-5-15(11-16)12-21(17-9-10-26(23,24)14-17)19(22)13-25-18-7-2-1-3-8-18/h1-8,11,17H,9-10,12-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9059 kcal/mol

Physical Properties
Molecular Weight: 377.436 g/mol	logS: -4.0265	SlogP: 2.6868	Reactive groups: 0

Topological Properties
Globularity: 0.0987154	Sterimol/B1: 3.73596	Sterimol/B2: 4.09064	Sterimol/B3: 5.42467
Sterimol/B4: 6.87299	Sterimol/L: 15.8521

Surface and Volume Properties
Accessible surface: 603.955	Positive charged surface: 313.603	Negative charged surface: 290.352	Volume: 335
Hydrophobic surface: 495.429	Hydrophilic surface: 108.526

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.