MMsINC Database Search


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MMsINC code: MMs00960083

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)NC(C(=O)Nc1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O4S2/c1-2-26-17-12-10-16(11-13-17)21-20(23)19(15-7-4-3-5-8-15)22-28(24,25)18-9-6-14-27-18/h3-14,19,22H,2H2,1H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9662 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.32979	SlogP: 3.9006	Reactive groups: 0

Topological Properties
Globularity: 0.0788795	Sterimol/B1: 3.8057	Sterimol/B2: 4.31506	Sterimol/B3: 6.29215
Sterimol/B4: 7.80483	Sterimol/L: 17.1037

Surface and Volume Properties
Accessible surface: 682.646	Positive charged surface: 353.314	Negative charged surface: 329.332	Volume: 371.75
Hydrophobic surface: 555.865	Hydrophilic surface: 126.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.