MMsINC Database Search


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MMsINC code: MMs00357872

Type: Neutral
Formula: C₁₆H₁₈F₃N₃O₂S

SMILES:

S(CCC(=O)NC(CC)C)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C16H18F3N3O2S/c1-3-10(2)20-14(23)6-8-25-15-21-11(12-5-4-7-24-12)9-13(22-15)16(17,18)19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,20,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2196 kcal/mol

Physical Properties
Molecular Weight: 373.399 g/mol	logS: -5.99366	SlogP: 4.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0338696	Sterimol/B1: 2.15958	Sterimol/B2: 3.32	Sterimol/B3: 5.45484
Sterimol/B4: 6.33183	Sterimol/L: 19.5502

Surface and Volume Properties
Accessible surface: 633.095	Positive charged surface: 326.17	Negative charged surface: 306.926	Volume: 320.5
Hydrophobic surface: 382.406	Hydrophilic surface: 250.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.