MMsINC Database Search


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MMsINC code: MMs01685839

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)N(Cc1cccnc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H16F3N3O3S/c1-22(11-12-4-3-7-20-9-12)15(23)10-21-26(24,25)14-6-2-5-13(8-14)16(17,18)19/h2-9,21H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3829 kcal/mol

Physical Properties
Molecular Weight: 387.382 g/mol	logS: -2.85575	SlogP: 2.6152	Reactive groups: 0

Topological Properties
Globularity: 0.0749502	Sterimol/B1: 2.68158	Sterimol/B2: 3.24161	Sterimol/B3: 4.65231
Sterimol/B4: 7.13106	Sterimol/L: 16.3267

Surface and Volume Properties
Accessible surface: 588.559	Positive charged surface: 309.326	Negative charged surface: 279.233	Volume: 317.625
Hydrophobic surface: 358.676	Hydrophilic surface: 229.883

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.