MMsINC Database Search


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MMsINC code: MMs00438426

Type: Neutral
Formula: C₁₆H₁₈F₃N₃O₂S

SMILES:

S(CCNC(=O)c1occc1)c1nc(cc(n1)C(F)(F)F)C(C)(C)C

InChI:

InChI=1/C16H18F3N3O2S/c1-15(2,3)11-9-12(16(17,18)19)22-14(21-11)25-8-6-20-13(23)10-5-4-7-24-10/h4-5,7,9H,6,8H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.523 kcal/mol

Physical Properties
Molecular Weight: 373.399 g/mol	logS: -5.73109	SlogP: 4.2195	Reactive groups: 0

Topological Properties
Globularity: 0.0245797	Sterimol/B1: 2.21194	Sterimol/B2: 3.80982	Sterimol/B3: 4.89191
Sterimol/B4: 5.68865	Sterimol/L: 19.2508

Surface and Volume Properties
Accessible surface: 627.547	Positive charged surface: 318.042	Negative charged surface: 309.505	Volume: 319
Hydrophobic surface: 355.603	Hydrophilic surface: 271.944

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.