MMsINC Database Search


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MMsINC code: MMs00968655

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NCc1cccnc1

InChI:

InChI=1/C19H18FN3O3S/c1-13-17(23-19(26-13)15-6-2-3-7-16(15)20)11-27(25)12-18(24)22-10-14-5-4-8-21-9-14/h2-9H,10-12H2,1H3,(H,22,24)/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4462 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -4.5629	SlogP: 3.28202	Reactive groups: 0

Topological Properties
Globularity: 0.0230488	Sterimol/B1: 2.09034	Sterimol/B2: 3.4089	Sterimol/B3: 3.48194
Sterimol/B4: 8.37247	Sterimol/L: 21.7249

Surface and Volume Properties
Accessible surface: 672.189	Positive charged surface: 429.457	Negative charged surface: 242.732	Volume: 345.5
Hydrophobic surface: 551.357	Hydrophilic surface: 120.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.