MMsINC Database Search


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MMsINC code: MMs01581264

Type: Neutral
Formula: C₁₉H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C19H17FN2O4S/c20-16-7-3-14(4-8-16)12-21-19(23)15-5-9-18(10-6-15)27(24,25)22-13-17-2-1-11-26-17/h1-11,22H,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5694 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -4.95134	SlogP: 3.36	Reactive groups: 0

Topological Properties
Globularity: 0.0682496	Sterimol/B1: 2.52137	Sterimol/B2: 2.68649	Sterimol/B3: 5.7219
Sterimol/B4: 7.4353	Sterimol/L: 18.4546

Surface and Volume Properties
Accessible surface: 648.135	Positive charged surface: 313.336	Negative charged surface: 334.799	Volume: 339.625
Hydrophobic surface: 500.792	Hydrophilic surface: 147.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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.