MMsINC Database Search


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MMsINC code: MMs01215143

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂S₂

SMILES:

S1CC(=O)N(C1c1cc(NC(=O)c2sccc2)ccc1)c1cccc(F)c1C

InChI:

InChI=1/C21H17FN2O2S2/c1-13-16(22)7-3-8-17(13)24-19(25)12-28-21(24)14-5-2-6-15(11-14)23-20(26)18-9-4-10-27-18/h2-11,21H,12H2,1H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.645 kcal/mol

Physical Properties
Molecular Weight: 412.509 g/mol	logS: -6.50244	SlogP: 5.32202	Reactive groups: 0

Topological Properties
Globularity: 0.13915	Sterimol/B1: 2.08792	Sterimol/B2: 3.75829	Sterimol/B3: 6.69637
Sterimol/B4: 7.00034	Sterimol/L: 16.9743

Surface and Volume Properties
Accessible surface: 633.484	Positive charged surface: 309.207	Negative charged surface: 324.276	Volume: 365.125
Hydrophobic surface: 521.892	Hydrophilic surface: 111.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.