MMsINC Database Search


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MMsINC code: MMs01587369

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

s1c(ccc1C)C(OCC(=O)N(CC(=O)NCc1ccc(F)cc1)CC)=O

InChI:

InChI=1/C19H21FN2O4S/c1-3-22(11-17(23)21-10-14-5-7-15(20)8-6-14)18(24)12-26-19(25)16-9-4-13(2)27-16/h4-9H,3,10-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3922 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.51591	SlogP: 2.78372	Reactive groups: 0

Topological Properties
Globularity: 0.0264238	Sterimol/B1: 2.2571	Sterimol/B2: 2.48914	Sterimol/B3: 4.27507
Sterimol/B4: 9.86561	Sterimol/L: 20.7631

Surface and Volume Properties
Accessible surface: 686.584	Positive charged surface: 382.027	Negative charged surface: 304.557	Volume: 358.375
Hydrophobic surface: 545.76	Hydrophilic surface: 140.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.