MMsINC Database Search


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MMsINC code: MMs03178033

Type: Neutral
Formula: C₁₈H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OC)=O)C)c1ccc(F)cc1)C

InChI:

InChI=1/C18H19FN2O5S/c1-12(21(27(3,24)25)14-10-8-13(19)9-11-14)17(22)20-16-7-5-4-6-15(16)18(23)26-2/h4-12H,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.784 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -4.29879	SlogP: 2.4055	Reactive groups: 0

Topological Properties
Globularity: 0.237051	Sterimol/B1: 3.00482	Sterimol/B2: 4.99333	Sterimol/B3: 5.68926
Sterimol/B4: 7.40735	Sterimol/L: 13.8671

Surface and Volume Properties
Accessible surface: 611.926	Positive charged surface: 358.829	Negative charged surface: 253.097	Volume: 341.875
Hydrophobic surface: 499.298	Hydrophilic surface: 112.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.