MMsINC Database Search


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MMsINC code: MMs02148987

Type: Neutral
Formula: C₁₆H₁₉F₃N₄O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1nn(C(C)(C)C)c(c1)C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C16H19F3N4O3S/c1-10-9-12(21-23(10)15(2,3)4)14(24)20-22-27(25,26)13-8-6-5-7-11(13)16(17,18)19/h5-9,22H,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.604 kcal/mol

Physical Properties
Molecular Weight: 404.413 g/mol	logS: -4.39243	SlogP: 3.21162	Reactive groups: 0

Topological Properties
Globularity: 0.0963751	Sterimol/B1: 3.79138	Sterimol/B2: 3.96097	Sterimol/B3: 4.36744
Sterimol/B4: 6.70141	Sterimol/L: 14.253

Surface and Volume Properties
Accessible surface: 599.181	Positive charged surface: 295.563	Negative charged surface: 303.618	Volume: 330.625
Hydrophobic surface: 348.406	Hydrophilic surface: 250.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.