MMsINC Database Search


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MMsINC code: MMs00435057

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃S₂

SMILES:

S(CCNC(=O)CN(S(=O)(=O)C)c1ccccc1F)c1ncccc1

InChI:

InChI=1/C16H18FN3O3S2/c1-25(22,23)20(14-7-3-2-6-13(14)17)12-15(21)18-10-11-24-16-8-4-5-9-19-16/h2-9H,10-12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0164 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -3.63485	SlogP: 1.8952	Reactive groups: 0

Topological Properties
Globularity: 0.0534669	Sterimol/B1: 2.15145	Sterimol/B2: 3.6882	Sterimol/B3: 3.9737
Sterimol/B4: 8.11034	Sterimol/L: 18.2291

Surface and Volume Properties
Accessible surface: 626.22	Positive charged surface: 361.635	Negative charged surface: 264.585	Volume: 332
Hydrophobic surface: 485.646	Hydrophilic surface: 140.574

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.