MMsINC Database Search


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MMsINC code: MMs00395204

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccc(F)cc2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-26-17-6-8-18(9-7-17)27(24,25)22-12-10-16(11-13-22)21-19(23)14-2-4-15(20)5-3-14/h2-9,16H,10-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8605 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.13665	SlogP: 2.4174	Reactive groups: 0

Topological Properties
Globularity: 0.0954795	Sterimol/B1: 2.49602	Sterimol/B2: 3.82269	Sterimol/B3: 4.47286
Sterimol/B4: 9.08879	Sterimol/L: 16.3912

Surface and Volume Properties
Accessible surface: 628.729	Positive charged surface: 378.457	Negative charged surface: 250.273	Volume: 347.5
Hydrophobic surface: 526.376	Hydrophilic surface: 102.353

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.