MMsINC Database Search


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MMsINC code: MMs01381304

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(F)cc1)CC)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H21FN2O4S/c1-3-22(13-19(24)21-12-15-7-9-17(20)10-8-15)27(25,26)18-6-4-5-16(11-18)14(2)23/h4-11H,3,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8665 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.17337	SlogP: 2.6217	Reactive groups: 0

Topological Properties
Globularity: 0.0532871	Sterimol/B1: 2.49322	Sterimol/B2: 2.60535	Sterimol/B3: 5.40714
Sterimol/B4: 7.43474	Sterimol/L: 19.8663

Surface and Volume Properties
Accessible surface: 643.444	Positive charged surface: 345.166	Negative charged surface: 298.278	Volume: 354.875
Hydrophobic surface: 486.768	Hydrophilic surface: 156.676

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.