MMsINC Database Search


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MMsINC code: MMs01511722

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1cc(F)ccc1C)C

InChI:

InChI=1/C20H19FN2O3S/c1-12-7-8-13(21)11-16(12)22-18(24)17(9-10-27-2)23-19(25)14-5-3-4-6-15(14)20(23)26/h3-8,11,17H,9-10H2,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5098 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -5.58026	SlogP: 3.49052	Reactive groups: 0

Topological Properties
Globularity: 0.102707	Sterimol/B1: 2.96321	Sterimol/B2: 5.02138	Sterimol/B3: 5.92808
Sterimol/B4: 6.53277	Sterimol/L: 15.8107

Surface and Volume Properties
Accessible surface: 634.587	Positive charged surface: 330.537	Negative charged surface: 304.05	Volume: 348.5
Hydrophobic surface: 517.624	Hydrophilic surface: 116.963

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.