MMsINC Database Search


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MMsINC code: MMs01464974

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₅S

SMILES:

S(=O)(=O)(NCC(OCC(=O)Nc1ccccc1C(F)(F)F)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H17F3N2O5S/c1-12-6-8-13(9-7-12)29(26,27)22-10-17(25)28-11-16(24)23-15-5-3-2-4-14(15)18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1967 kcal/mol

Physical Properties
Molecular Weight: 430.403 g/mol	logS: -5.15793	SlogP: 2.78552	Reactive groups: 1

Topological Properties
Globularity: 0.0272179	Sterimol/B1: 2.51706	Sterimol/B2: 2.77681	Sterimol/B3: 4.7016
Sterimol/B4: 7.96138	Sterimol/L: 19.6318

Surface and Volume Properties
Accessible surface: 669.221	Positive charged surface: 314.435	Negative charged surface: 354.786	Volume: 349.125
Hydrophobic surface: 416.006	Hydrophilic surface: 253.215

Pharmacophoric Properties
Hydrogen bond donors: 2	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.