MMsINC Database Search


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MMsINC code: MMs01310609

Type: Tautomer
Formula: C₁₁H₂₂F₄N₂O₃S+2

SMILES:

S(OCC(F)(F)C(F)F)(=O)(=O)CC[NH+]1CC[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+2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1428 kcal/mol

Physical Properties
Molecular Weight: 338.366 g/mol	logS: -1.41077	SlogP: -1.1237	Reactive groups: 1

Topological Properties
Globularity: 0.0864918	Sterimol/B1: 2.46894	Sterimol/B2: 3.53301	Sterimol/B3: 4.67806
Sterimol/B4: 5.30136	Sterimol/L: 16.695

Surface and Volume Properties
Accessible surface: 534.397	Positive charged surface: 340.074	Negative charged surface: 194.322	Volume: 278.125
Hydrophobic surface: 285.231	Hydrophilic surface: 249.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs01310608
ENAMINE-ZINC03216802