MMsINC Database Search


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MMsINC code: MMs00357880

Type: Neutral
Formula: C₁₈H₂₀F₃N₃O₂S

SMILES:

S(CCCC(=O)NC1CCCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C18H20F3N3O2S/c19-18(20,21)15-11-13(14-7-3-9-26-14)23-17(24-15)27-10-4-8-16(25)22-12-5-1-2-6-12/h3,7,9,11-12H,1-2,4-6,8,10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7725 kcal/mol

Physical Properties
Molecular Weight: 399.437 g/mol	logS: -6.29516	SlogP: 4.998	Reactive groups: 0

Topological Properties
Globularity: 0.0173724	Sterimol/B1: 2.39815	Sterimol/B2: 3.39549	Sterimol/B3: 3.41312
Sterimol/B4: 7.58313	Sterimol/L: 21.9549

Surface and Volume Properties
Accessible surface: 675.18	Positive charged surface: 371.186	Negative charged surface: 303.994	Volume: 348.5
Hydrophobic surface: 461.96	Hydrophilic surface: 213.22

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.