MMsINC Database Search


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MMsINC code: MMs00543382

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C15H20N2O5S2/c1-16(13-8-10-23(19,20)11-13)24(21,22)14-6-4-12(5-7-14)17-9-2-3-15(17)18/h4-7,13H,2-3,8-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9014 kcal/mol

Physical Properties
Molecular Weight: 372.466 g/mol	logS: -2.08885	SlogP: 0.621	Reactive groups: 0

Topological Properties
Globularity: 0.0781776	Sterimol/B1: 2.23499	Sterimol/B2: 3.0782	Sterimol/B3: 5.42453
Sterimol/B4: 6.52833	Sterimol/L: 16.4344

Surface and Volume Properties
Accessible surface: 564.513	Positive charged surface: 325.496	Negative charged surface: 239.016	Volume: 314.625
Hydrophobic surface: 397.61	Hydrophilic surface: 166.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.