MMsINC Database Search


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MMsINC code: MMs01196741

Type: Neutral
Formula: C₂₀H₁₅FN₂O₂S₂

SMILES:

S1CC(=O)N(C1c1cc(NC(=O)c2sccc2)ccc1)c1cc(F)ccc1

InChI:

InChI=1/C20H15FN2O2S2/c21-14-5-2-7-16(11-14)23-18(24)12-27-20(23)13-4-1-6-15(10-13)22-19(25)17-8-3-9-26-17/h1-11,20H,12H2,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1446 kcal/mol

Physical Properties
Molecular Weight: 398.482 g/mol	logS: -6.34197	SlogP: 5.0136	Reactive groups: 0

Topological Properties
Globularity: 0.14181	Sterimol/B1: 2.25057	Sterimol/B2: 4.69703	Sterimol/B3: 6.27163
Sterimol/B4: 6.74979	Sterimol/L: 16.5997

Surface and Volume Properties
Accessible surface: 613.317	Positive charged surface: 292.202	Negative charged surface: 321.115	Volume: 346.375
Hydrophobic surface: 497.825	Hydrophilic surface: 115.492

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.