MMsINC Database Search


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MMsINC code: MMs01042734

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H20FN3O3S/c1-24-14-18(29(27,28)25-11-10-16-4-2-3-5-19(16)25)12-20(24)21(26)23-13-15-6-8-17(22)9-7-15/h2-9,12,14H,10-11,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9002 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -4.00533	SlogP: 3.47117	Reactive groups: 0

Topological Properties
Globularity: 0.0783649	Sterimol/B1: 2.28665	Sterimol/B2: 3.11268	Sterimol/B3: 5.42929
Sterimol/B4: 9.32428	Sterimol/L: 17.6213

Surface and Volume Properties
Accessible surface: 664.975	Positive charged surface: 388.52	Negative charged surface: 276.456	Volume: 368.5
Hydrophobic surface: 551.342	Hydrophilic surface: 113.633

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.