MMsINC Database Search


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MMsINC code: MMs00921910

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(F)ccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H19FN2O4S/c1-13(23)22-9-7-14-11-17(5-6-18(14)22)27(25,26)10-8-19(24)21-16-4-2-3-15(20)12-16/h2-6,11-12H,7-10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4015 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -3.98623	SlogP: 2.53717	Reactive groups: 0

Topological Properties
Globularity: 0.0562963	Sterimol/B1: 3.09078	Sterimol/B2: 3.26449	Sterimol/B3: 5.20297
Sterimol/B4: 6.59255	Sterimol/L: 20.1892

Surface and Volume Properties
Accessible surface: 634.809	Positive charged surface: 358.997	Negative charged surface: 275.812	Volume: 342.375
Hydrophobic surface: 501.112	Hydrophilic surface: 133.697

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.