MMsINC Database Search


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MMsINC code: MMs01419035

Type: Neutral
Formula: C₁₈H₂₀F₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NC1=CC=C(N(C)C1=O)C(F)(F)F

InChI:

InChI=1/C18H20F3N3O4S/c1-4-24(5-2)29(27,28)13-8-6-12(7-9-13)16(25)22-14-10-11-15(18(19,20)21)23(3)17(14)26/h6-11H,4-5H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.964 kcal/mol

Physical Properties
Molecular Weight: 431.435 g/mol	logS: -4.54014	SlogP: 2.6689	Reactive groups: 0

Topological Properties
Globularity: 0.0648672	Sterimol/B1: 2.55689	Sterimol/B2: 4.08235	Sterimol/B3: 4.58348
Sterimol/B4: 6.44191	Sterimol/L: 19.0871

Surface and Volume Properties
Accessible surface: 638.178	Positive charged surface: 331.92	Negative charged surface: 306.258	Volume: 356.75
Hydrophobic surface: 387.246	Hydrophilic surface: 250.932

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