MMsINC Database Search


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MMsINC code: MMs00219592

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₃S

SMILES:

S(CCC(=O)NCc1occc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C17H14F3N3O3S/c18-17(19,20)14-9-12(13-4-2-7-26-13)22-16(23-14)27-8-5-15(24)21-10-11-3-1-6-25-11/h1-4,6-7,9H,5,8,10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2866 kcal/mol

Physical Properties
Molecular Weight: 397.377 g/mol	logS: -6.65694	SlogP: 4.7249	Reactive groups: 0

Topological Properties
Globularity: 0.0150109	Sterimol/B1: 2.98973	Sterimol/B2: 3.50064	Sterimol/B3: 3.75992
Sterimol/B4: 6.24003	Sterimol/L: 21.4243

Surface and Volume Properties
Accessible surface: 649.424	Positive charged surface: 297.077	Negative charged surface: 352.348	Volume: 328.75
Hydrophobic surface: 410.914	Hydrophilic surface: 238.51

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.