MMsINC Database Search


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MMsINC code: MMs01237041

Type: Neutral
Formula: C₁₈H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1cc(F)ccc1)C

InChI:

InChI=1/C18H19FN2O5S/c1-3-26-18(23)13-7-9-15(10-8-13)20-17(22)12-21(27(2,24)25)16-6-4-5-14(19)11-16/h4-11H,3,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8859 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -4.29879	SlogP: 2.4071	Reactive groups: 0

Topological Properties
Globularity: 0.0849286	Sterimol/B1: 4.01551	Sterimol/B2: 4.0798	Sterimol/B3: 5.1197
Sterimol/B4: 5.13662	Sterimol/L: 18.5251

Surface and Volume Properties
Accessible surface: 637.382	Positive charged surface: 354.694	Negative charged surface: 282.688	Volume: 342
Hydrophobic surface: 481.272	Hydrophilic surface: 156.11

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.