MMsINC Database Search


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MMsINC code: MMs02595508

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂S₂

SMILES:

S(=O)(=O)(NC(=S)N1CCN(CC1)c1ccccc1F)c1ccccc1

InChI:

InChI=1/C17H18FN3O2S2/c18-15-8-4-5-9-16(15)20-10-12-21(13-11-20)17(24)19-25(22,23)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.82 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -4.98287	SlogP: 2.2111	Reactive groups: 0

Topological Properties
Globularity: 0.0715578	Sterimol/B1: 2.94299	Sterimol/B2: 3.28389	Sterimol/B3: 4.94951
Sterimol/B4: 5.75429	Sterimol/L: 18.0041

Surface and Volume Properties
Accessible surface: 584.514	Positive charged surface: 320.038	Negative charged surface: 264.476	Volume: 325.5
Hydrophobic surface: 466.797	Hydrophilic surface: 117.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.