MMsINC Database Search


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MMsINC code: MMs01035905

Type: Neutral
Formula: C₂₀H₁₇NO₄S₂

SMILES:

s1c-2c(cc1C(=O)Nc1ccc(OCC)cc1)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C20H17NO4S2/c1-2-25-15-9-7-14(8-10-15)21-20(22)17-11-13-12-27(23,24)18-6-4-3-5-16(18)19(13)26-17/h3-11H,2,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3132 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -6.1974	SlogP: 4.6198	Reactive groups: 0

Topological Properties
Globularity: 0.0174347	Sterimol/B1: 2.65704	Sterimol/B2: 4.22788	Sterimol/B3: 4.53974
Sterimol/B4: 5.17204	Sterimol/L: 20.6858

Surface and Volume Properties
Accessible surface: 642.705	Positive charged surface: 332.81	Negative charged surface: 309.894	Volume: 346.75
Hydrophobic surface: 501.962	Hydrophilic surface: 140.743

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.