MMsINC Database Search


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MMsINC code: MMs03152627

Type: Neutral
Formula: C₁₉H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)CC(=O)NCCCO)c1ccc(cc1)C

InChI:

InChI=1/C19H23FN2O4S/c1-15-7-9-17(10-8-15)27(25,26)22(14-19(24)21-11-4-12-23)13-16-5-2-3-6-18(16)20/h2-3,5-10,23H,4,11-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0608 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -4.00704	SlogP: 2.09002	Reactive groups: 0

Topological Properties
Globularity: 0.0895313	Sterimol/B1: 2.4134	Sterimol/B2: 2.55944	Sterimol/B3: 5.06079
Sterimol/B4: 11.0805	Sterimol/L: 15.1715

Surface and Volume Properties
Accessible surface: 641.482	Positive charged surface: 409.699	Negative charged surface: 231.782	Volume: 360.5
Hydrophobic surface: 507.206	Hydrophilic surface: 134.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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.