MMsINC Database Search


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MMsINC code: MMs01335787

Type: Neutral
Formula: C₂₀H₁₄F₂N₂O₂S₂

SMILES:

s1c2cc(ccc2nc1-c1ccc(NS(=O)(=O)c2cc(F)c(F)cc2)cc1)C

InChI:

InChI=1/C20H14F2N2O2S2/c1-12-2-9-18-19(10-12)27-20(23-18)13-3-5-14(6-4-13)24-28(25,26)15-7-8-16(21)17(22)11-15/h2-11,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0253 kcal/mol

Physical Properties
Molecular Weight: 416.472 g/mol	logS: -7.48137	SlogP: 5.35072	Reactive groups: 0

Topological Properties
Globularity: 0.0789355	Sterimol/B1: 3.10279	Sterimol/B2: 4.81252	Sterimol/B3: 4.81328
Sterimol/B4: 5.10305	Sterimol/L: 17.7432

Surface and Volume Properties
Accessible surface: 631.901	Positive charged surface: 293.627	Negative charged surface: 338.274	Volume: 346.75
Hydrophobic surface: 526.253	Hydrophilic surface: 105.648

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.