MMsINC Database Search


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MMsINC code: MMs00057667

Type: Ionized
Formula: C₁₄H₁₉N₂O₄S-

SMILES:

s1cc(nc1C1CCN(CC1)C(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2717 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -2.0561	SlogP: 1.6211	Reactive groups: 0

Topological Properties
Globularity: 0.0808739	Sterimol/B1: 3.39429	Sterimol/B2: 3.45482	Sterimol/B3: 3.97001
Sterimol/B4: 4.7073	Sterimol/L: 17.2508

Surface and Volume Properties
Accessible surface: 551.818	Positive charged surface: 332.986	Negative charged surface: 218.832	Volume: 287.625
Hydrophobic surface: 374.416	Hydrophilic surface: 177.402

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

MMs00057666
APOLLO-ZINC04277329