MMsINC Database Search


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MMsINC code: MMs00852728

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂S

SMILES:

s1cccc1CNC(=O)CN1CCN(Cc2ccccc2F)C1=O

InChI:

InChI=1/C17H18FN3O2S/c18-15-6-2-1-4-13(15)11-20-7-8-21(17(20)23)12-16(22)19-10-14-5-3-9-24-14/h1-6,9H,7-8,10-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9024 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -3.35121	SlogP: 2.974	Reactive groups: 0

Topological Properties
Globularity: 0.0431497	Sterimol/B1: 2.91474	Sterimol/B2: 4.31396	Sterimol/B3: 4.54576
Sterimol/B4: 4.71298	Sterimol/L: 18.8737

Surface and Volume Properties
Accessible surface: 602.348	Positive charged surface: 366.259	Negative charged surface: 236.089	Volume: 318.375
Hydrophobic surface: 518.52	Hydrophilic surface: 83.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.