MMsINC Database Search


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MMsINC code: MMs00904123

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(cc(c2)C)C)c(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3372 kcal/mol

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

Topological Properties
Globularity: 0.0823835	Sterimol/B1: 2.45705	Sterimol/B2: 2.49835	Sterimol/B3: 5.78999
Sterimol/B4: 8.61668	Sterimol/L: 16.8065

Surface and Volume Properties
Accessible surface: 636.348	Positive charged surface: 393.827	Negative charged surface: 242.521	Volume: 347.5
Hydrophobic surface: 534.303	Hydrophilic surface: 102.045

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.