MMsINC Database Search


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MMsINC code: MMs01523154

Type: Neutral
Formula: C₂₁H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C21H17FN2O3S/c22-17-7-4-8-18(14-17)23-21(25)16-6-3-9-19(13-16)28(26,27)24-12-11-15-5-1-2-10-20(15)24/h1-10,13-14H,11-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1545 kcal/mol

Physical Properties
Molecular Weight: 396.442 g/mol	logS: -5.57114	SlogP: 3.82937	Reactive groups: 0

Topological Properties
Globularity: 0.0814414	Sterimol/B1: 2.51206	Sterimol/B2: 3.1943	Sterimol/B3: 4.99538
Sterimol/B4: 9.41489	Sterimol/L: 16.9013

Surface and Volume Properties
Accessible surface: 628.752	Positive charged surface: 324.042	Negative charged surface: 304.709	Volume: 349
Hydrophobic surface: 537.443	Hydrophilic surface: 91.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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.