MMsINC Database Search


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MMsINC code: MMs01628814

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCc1ccccc1F)C

InChI:

InChI=1/C20H19FN2O3S/c1-27-11-10-17(18(24)22-12-13-6-2-5-9-16(13)21)23-19(25)14-7-3-4-8-15(14)20(23)26/h2-9,17H,10-12H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7397 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -5.36383	SlogP: 3.1262	Reactive groups: 0

Topological Properties
Globularity: 0.0793646	Sterimol/B1: 2.44596	Sterimol/B2: 4.04176	Sterimol/B3: 4.19673
Sterimol/B4: 9.39123	Sterimol/L: 17.8535

Surface and Volume Properties
Accessible surface: 645.68	Positive charged surface: 339.894	Negative charged surface: 305.786	Volume: 353.125
Hydrophobic surface: 510.492	Hydrophilic surface: 135.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.