MMsINC Database Search


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MMsINC code: MMs01215948

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂S₂

SMILES:

S1CC(=O)N(C1c1ccc(NC(=O)c2sccc2)cc1)c1cc(F)c(cc1)C

InChI:

InChI=1/C21H17FN2O2S2/c1-13-4-9-16(11-17(13)22)24-19(25)12-28-21(24)14-5-7-15(8-6-14)23-20(26)18-3-2-10-27-18/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)=101.319 kcal/mol

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

Topological Properties
Globularity: 0.124989	Sterimol/B1: 1.99624	Sterimol/B2: 3.93117	Sterimol/B3: 4.05986
Sterimol/B4: 10.3348	Sterimol/L: 16.3576

Surface and Volume Properties
Accessible surface: 639.205	Positive charged surface: 321.492	Negative charged surface: 317.713	Volume: 364.25
Hydrophobic surface: 522.086	Hydrophilic surface: 117.119

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.