MMsINC Database Search


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MMsINC code: MMs01310610

Type: Ionized
Formula: C₁₁H₂₁F₄N₂O₃S+

SMILES:

S(OCC(F)(F)C(F)F)(=O)(=O)CCN1CC[NH+](CC1)CC

InChI:

InChI=1/C11H20F4N2O3S/c1-2-16-3-5-17(6-4-16)7-8-21(18,19)20-9-11(14,15)10(12)13/h10H,2-9H2,1H3/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9965 kcal/mol

Physical Properties
Molecular Weight: 337.358 g/mol	logS: -1.43516	SlogP: 0.2934	Reactive groups: 1

Topological Properties
Globularity: 0.0843897	Sterimol/B1: 2.46225	Sterimol/B2: 3.21996	Sterimol/B3: 4.45133
Sterimol/B4: 5.25726	Sterimol/L: 16.7195

Surface and Volume Properties
Accessible surface: 530.995	Positive charged surface: 336.674	Negative charged surface: 194.321	Volume: 272.75
Hydrophobic surface: 305.683	Hydrophilic surface: 225.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01310608
ENAMINE-ZINC03216802