MMsINC Database Search


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MMsINC code: MMs00361002

Type: Ionized
Formula: C₁₃H₃₀N₃O₆S+

SMILES:

S(=O)(=O)([O-])N(CC(O)C[NH+](CC(O)C[NH+]1CCOCC1)C)CC

InChI:

InChI=1/C13H29N3O6S/c1-3-16(23(19,20)21)11-13(18)9-14(2)8-12(17)10-15-4-6-22-7-5-15/h12-13,17-18H,3-11H2,1-2H3,(H,19,20,21)/p+1/t12-,13-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.928 kcal/mol

Physical Properties
Molecular Weight: 356.464 g/mol	logS: 0.58391	SlogP: -5.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0936579	Sterimol/B1: 2.24764	Sterimol/B2: 3.08897	Sterimol/B3: 5.3243
Sterimol/B4: 8.28374	Sterimol/L: 15.7111

Surface and Volume Properties
Accessible surface: 593.021	Positive charged surface: 463.686	Negative charged surface: 129.335	Volume: 326.5
Hydrophobic surface: 398.626	Hydrophilic surface: 194.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs00361001
ASINEX-ZINC04697498