MMsINC Database Search


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MMsINC code: MMs00357876

Type: Neutral
Formula: C₁₆H₁₈F₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C16H18F3N3O3S/c1-10(9-24-2)20-14(23)5-7-26-15-21-11(12-4-3-6-25-12)8-13(22-15)16(17,18)19/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,20,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7684 kcal/mol

Physical Properties
Molecular Weight: 389.398 g/mol	logS: -5.60732	SlogP: 3.7002	Reactive groups: 0

Topological Properties
Globularity: 0.0176482	Sterimol/B1: 2.14179	Sterimol/B2: 4.05179	Sterimol/B3: 4.39615
Sterimol/B4: 5.83265	Sterimol/L: 21.1202

Surface and Volume Properties
Accessible surface: 663.042	Positive charged surface: 380.928	Negative charged surface: 282.114	Volume: 332
Hydrophobic surface: 426.384	Hydrophilic surface: 236.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.