MMsINC Database Search


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MMsINC code: MMs03278822

Type: Ionized
Formula: C₁₀H₂₃N₂O₆S₂+

SMILES:

S(=O)(=O)(N(S(=O)(=O)C)CC(OCC[NH+](CC)CC)=O)C

InChI:

InChI=1/C10H22N2O6S2/c1-5-11(6-2)7-8-18-10(13)9-12(19(3,14)15)20(4,16)17/h5-9H2,1-4H3/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.054 kcal/mol

Physical Properties
Molecular Weight: 331.434 g/mol	logS: -0.45219	SlogP: -2.3245	Reactive groups: 1

Topological Properties
Globularity: 0.095556	Sterimol/B1: 2.56918	Sterimol/B2: 3.5551	Sterimol/B3: 5.67408
Sterimol/B4: 5.7754	Sterimol/L: 14.7817

Surface and Volume Properties
Accessible surface: 554.21	Positive charged surface: 348.297	Negative charged surface: 205.914	Volume: 290.75
Hydrophobic surface: 351.137	Hydrophilic surface: 203.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03278821
PUBCHEM-ZINC05469554