MMsINC Database Search


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MMsINC code: MMs03300999

Type: Ionized
Formula: C₈H₁₉N₂O₆S₂+

SMILES:

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

InChI:

InChI=1/C8H18N2O6S2/c1-9(2)5-6-16-8(11)7-10(17(3,12)13)18(4,14)15/h5-7H2,1-4H3/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.6822 kcal/mol

Physical Properties
Molecular Weight: 303.38 g/mol	logS: 0.20223	SlogP: -3.1047	Reactive groups: 1

Topological Properties
Globularity: 0.0808431	Sterimol/B1: 2.19914	Sterimol/B2: 4.0357	Sterimol/B3: 4.90136
Sterimol/B4: 5.35184	Sterimol/L: 14.0153

Surface and Volume Properties
Accessible surface: 507.34	Positive charged surface: 340.462	Negative charged surface: 166.878	Volume: 255.625
Hydrophobic surface: 313.589	Hydrophilic surface: 193.751

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:

MMs03300998
PUBCHEM-ZINC05535372