MMsINC Database Search


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MMsINC code: MMs00235219

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(S(=O)(=O)NC2CCCC2)cc1

InChI:

InChI=1/C20H24N2O4S2/c23-27(24,21-17-8-2-3-9-17)18-11-13-19(14-12-18)28(25,26)22-15-5-7-16-6-1-4-10-20(16)22/h1,4,6,10-14,17,21H,2-3,5,7-9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2365 kcal/mol

Physical Properties
Molecular Weight: 420.554 g/mol	logS: -4.30184	SlogP: 3.04897	Reactive groups: 0

Topological Properties
Globularity: 0.0639486	Sterimol/B1: 2.48431	Sterimol/B2: 4.49643	Sterimol/B3: 4.53515
Sterimol/B4: 7.51398	Sterimol/L: 17.8182

Surface and Volume Properties
Accessible surface: 643.418	Positive charged surface: 378.406	Negative charged surface: 265.011	Volume: 371.875
Hydrophobic surface: 517.01	Hydrophilic surface: 126.408

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.