MMsINC Database Search


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MMsINC code: MMs00145769

Type: Neutral
Formula: C₁₈H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1F)C

InChI:

InChI=1/C18H19FN2O5S/c1-3-26-18(23)13-8-10-14(11-9-13)20-17(22)12-21(27(2,24)25)16-7-5-4-6-15(16)19/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)=99.7788 kcal/mol

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

Topological Properties
Globularity: 0.0720069	Sterimol/B1: 3.60534	Sterimol/B2: 4.82821	Sterimol/B3: 5.0007
Sterimol/B4: 5.13917	Sterimol/L: 19.2267

Surface and Volume Properties
Accessible surface: 637.515	Positive charged surface: 369.765	Negative charged surface: 267.75	Volume: 344.25
Hydrophobic surface: 483.549	Hydrophilic surface: 153.966

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.