MMsINC Database Search


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MMsINC code: MMs00147517

Type: Neutral
Formula: C₂₁H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6911 kcal/mol

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

Topological Properties
Globularity: 0.0653595	Sterimol/B1: 2.35056	Sterimol/B2: 3.69297	Sterimol/B3: 5.02342
Sterimol/B4: 7.03266	Sterimol/L: 18.3887

Surface and Volume Properties
Accessible surface: 622.774	Positive charged surface: 318.456	Negative charged surface: 304.318	Volume: 350.5
Hydrophobic surface: 532.784	Hydrophilic surface: 89.99

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.