MMsINC Database Search


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MMsINC code: MMs01035935

Type: Neutral
Formula: C₂₀H₁₇NO₄S₂

SMILES:

s1c-2c(cc1C(=O)NCc1cc(OC)ccc1)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C20H17NO4S2/c1-25-15-6-4-5-13(9-15)11-21-20(22)17-10-14-12-27(23,24)18-8-3-2-7-16(18)19(14)26-17/h2-10H,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7315 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -5.81423	SlogP: 4.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0442109	Sterimol/B1: 2.38573	Sterimol/B2: 3.66912	Sterimol/B3: 5.50533
Sterimol/B4: 7.33235	Sterimol/L: 18.2508

Surface and Volume Properties
Accessible surface: 636.41	Positive charged surface: 347.86	Negative charged surface: 288.549	Volume: 348.875
Hydrophobic surface: 508.179	Hydrophilic surface: 128.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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.