MMsINC Database Search


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MMsINC code: MMs01886796

Type: Neutral
Formula: C₂₀H₁₅FN₂O₂S₂

SMILES:

s1c2cc(ccc2nc1-c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C

InChI:

InChI=1/C20H15FN2O2S2/c1-13-2-11-18-19(12-13)26-20(22-18)14-3-7-16(8-4-14)23-27(24,25)17-9-5-15(21)6-10-17/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4109 kcal/mol

Physical Properties
Molecular Weight: 398.482 g/mol	logS: -7.18639	SlogP: 5.21162	Reactive groups: 0

Topological Properties
Globularity: 0.0783815	Sterimol/B1: 3.13227	Sterimol/B2: 4.81081	Sterimol/B3: 4.81834
Sterimol/B4: 5.10269	Sterimol/L: 17.7449

Surface and Volume Properties
Accessible surface: 625.886	Positive charged surface: 302.247	Negative charged surface: 323.639	Volume: 343
Hydrophobic surface: 520.238	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.