MMsINC Database Search


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MMsINC code: MMs00178409

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C20H24N2O5S2/c23-20(16-28(24,25)15-17-7-3-1-4-8-17)21-18-9-11-19(12-10-18)29(26,27)22-13-5-2-6-14-22/h1,3-4,7-12H,2,5-6,13-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9892 kcal/mol

Physical Properties
Molecular Weight: 436.553 g/mol	logS: -4.13375	SlogP: 2.6811	Reactive groups: 0

Topological Properties
Globularity: 0.0307328	Sterimol/B1: 3.023	Sterimol/B2: 3.56864	Sterimol/B3: 4.03432
Sterimol/B4: 6.09282	Sterimol/L: 22.1722

Surface and Volume Properties
Accessible surface: 699.803	Positive charged surface: 416.936	Negative charged surface: 282.867	Volume: 385.875
Hydrophobic surface: 557.356	Hydrophilic surface: 142.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.