MMsINC Database Search


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MMsINC code: MMs01520513

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H21FN2O4S/c1-13-3-5-16(11-14(13)2)21-19(23)15-4-6-17(20)18(12-15)27(24,25)22-7-9-26-10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3287 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.80273	SlogP: 2.71574	Reactive groups: 0

Topological Properties
Globularity: 0.0464136	Sterimol/B1: 3.09846	Sterimol/B2: 3.62152	Sterimol/B3: 4.89353
Sterimol/B4: 6.04264	Sterimol/L: 19.237

Surface and Volume Properties
Accessible surface: 627.889	Positive charged surface: 385.509	Negative charged surface: 242.38	Volume: 350.375
Hydrophobic surface: 522.972	Hydrophilic surface: 104.917

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.