MMsINC Database Search


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MMsINC code: MMs03158419

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)CCC(O)c1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C20H19FN2O2S/c1-13-19(15-7-9-16(21)10-8-15)23-20(26-13)22-18(25)12-11-17(24)14-5-3-2-4-6-14/h2-10,17,24H,11-12H2,1H3,(H,22,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0382 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -5.71094	SlogP: 4.80542	Reactive groups: 0

Topological Properties
Globularity: 0.0301308	Sterimol/B1: 2.18269	Sterimol/B2: 3.03184	Sterimol/B3: 4.30857
Sterimol/B4: 6.85932	Sterimol/L: 21.0057

Surface and Volume Properties
Accessible surface: 635.426	Positive charged surface: 350.009	Negative charged surface: 285.417	Volume: 342.75
Hydrophobic surface: 533.458	Hydrophilic surface: 101.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.