MMsINC Database Search


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MMsINC code: MMs00439773

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C18H16F3N3O3S/c19-18(20,21)15-10-13(14-5-2-8-27-14)23-17(24-15)28-9-3-6-16(25)22-11-12-4-1-7-26-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0447 kcal/mol

Physical Properties
Molecular Weight: 411.404 g/mol	logS: -6.85871	SlogP: 5.115	Reactive groups: 0

Topological Properties
Globularity: 0.0136592	Sterimol/B1: 2.98262	Sterimol/B2: 3.49722	Sterimol/B3: 4.54424
Sterimol/B4: 5.05105	Sterimol/L: 22.3483

Surface and Volume Properties
Accessible surface: 685.993	Positive charged surface: 325.678	Negative charged surface: 360.315	Volume: 345
Hydrophobic surface: 443.26	Hydrophilic surface: 242.733

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.