MMsINC Database Search


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MMsINC code: MMs00903217

Type: Neutral
Formula: C₁₉H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H23FN2O4S/c1-4-22(5-2)27(24,25)18-13-14(7-12-17(18)20)19(23)21-15-8-10-16(11-9-15)26-6-3/h7-13H,4-6H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9763 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -4.59542	SlogP: 3.5072	Reactive groups: 0

Topological Properties
Globularity: 0.0374884	Sterimol/B1: 2.38776	Sterimol/B2: 3.78299	Sterimol/B3: 5.46672
Sterimol/B4: 6.3784	Sterimol/L: 20.2433

Surface and Volume Properties
Accessible surface: 649.907	Positive charged surface: 391.55	Negative charged surface: 258.358	Volume: 360.125
Hydrophobic surface: 488.098	Hydrophilic surface: 161.809

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.