MMsINC Database Search


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MMsINC code: MMs00513142

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂S

SMILES:

s1cccc1CN1C(=O)C(N2CCN(CC2)c2ccc(F)cc2)CC1=O

InChI:

InChI=1/C19H20FN3O2S/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)17-12-18(24)23(19(17)25)13-16-2-1-11-26-16/h1-6,11,17H,7-10,12-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.239 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -3.71322	SlogP: 2.6033	Reactive groups: 0

Topological Properties
Globularity: 0.0845234	Sterimol/B1: 2.2741	Sterimol/B2: 3.40021	Sterimol/B3: 4.68048
Sterimol/B4: 6.08743	Sterimol/L: 19.3877

Surface and Volume Properties
Accessible surface: 594.497	Positive charged surface: 339.263	Negative charged surface: 255.234	Volume: 339.875
Hydrophobic surface: 519.012	Hydrophilic surface: 75.485

Pharmacophoric Properties
Hydrogen bond donors: 0	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.