MMsINC Database Search


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MMsINC code: MMs02166632

Type: Ionized
Formula: C₁₈H₁₇F₃N₃O₃S-

SMILES:

S(CC(=O)N1CCN(CC1)c1cc(nc2c1cccc2)C(F)(F)F)CC(=O)[O-]

InChI:

InChI=1/C18H18F3N3O3S/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.285 kcal/mol

Physical Properties
Molecular Weight: 412.412 g/mol	logS: -4.57389	SlogP: 1.6968	Reactive groups: 0

Topological Properties
Globularity: 0.0529468	Sterimol/B1: 2.49881	Sterimol/B2: 2.54256	Sterimol/B3: 4.33665
Sterimol/B4: 8.71101	Sterimol/L: 18.5367

Surface and Volume Properties
Accessible surface: 635.634	Positive charged surface: 312.336	Negative charged surface: 319.441	Volume: 341.5
Hydrophobic surface: 339.918	Hydrophilic surface: 295.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02166631
MAYBRIDGE-ZINC04324522