MMsINC Database Search


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MMsINC code: MMs02058239

Type: Neutral
Formula: C₂₀H₁₇F₂NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)c1c(F)cccc1F)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C20H17F2NO4S/c1-13-7-9-14(10-8-13)28(25,26)18(17-6-3-11-27-17)12-23-20(24)19-15(21)4-2-5-16(19)22/h2-11,18H,12H2,1H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4091 kcal/mol

Physical Properties
Molecular Weight: 405.421 g/mol	logS: -6.04939	SlogP: 3.90672	Reactive groups: 0

Topological Properties
Globularity: 0.0787653	Sterimol/B1: 2.27287	Sterimol/B2: 3.47625	Sterimol/B3: 4.40855
Sterimol/B4: 8.49326	Sterimol/L: 16.9819

Surface and Volume Properties
Accessible surface: 631.188	Positive charged surface: 307.636	Negative charged surface: 323.552	Volume: 349.125
Hydrophobic surface: 550.815	Hydrophilic surface: 80.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.