MMsINC Database Search


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MMsINC code: MMs01027214

Type: Neutral
Formula: C₂₃H₁₉FN₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ccccc1F)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C23H19FN2OS/c1-15-11-12-18-20(13-15)26-21(22(18)28-17-8-3-2-4-9-17)23(27)25-14-16-7-5-6-10-19(16)24/h2-13,26H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9021 kcal/mol

Physical Properties
Molecular Weight: 390.482 g/mol	logS: -7.35589	SlogP: 5.96302	Reactive groups: 0

Topological Properties
Globularity: 0.104428	Sterimol/B1: 2.23827	Sterimol/B2: 3.57972	Sterimol/B3: 4.86577
Sterimol/B4: 11.8389	Sterimol/L: 15.8922

Surface and Volume Properties
Accessible surface: 669.779	Positive charged surface: 352.028	Negative charged surface: 315.247	Volume: 368.375
Hydrophobic surface: 613.268	Hydrophilic surface: 56.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.