MMsINC Database Search


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MMsINC code: MMs01287017

Type: Ionized
Formula: C₂₀H₂₃F₃N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(cc1
)C

InChI:

InChI=1/C20H22F3N3O4S/c1-15-2-8-18(9-3-15)31(28,29)26-12-10-25(11-13-26)14-19(27)24-16-4-6-17(7-5-16)30-20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9269 kcal/mol

Physical Properties
Molecular Weight: 458.481 g/mol	logS: -4.98046	SlogP: 1.84142	Reactive groups: 0

Topological Properties
Globularity: 0.0719568	Sterimol/B1: 1.969	Sterimol/B2: 4.13967	Sterimol/B3: 4.14645
Sterimol/B4: 9.12147	Sterimol/L: 19.0108

Surface and Volume Properties
Accessible surface: 691.851	Positive charged surface: 378.525	Negative charged surface: 313.326	Volume: 390.625
Hydrophobic surface: 451.149	Hydrophilic surface: 240.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01287016
ENAMINE-ZINC02730713