MMsINC Database Search


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MMsINC code: MMs02423023

Type: Ionized
Formula: C₁₁H₁₂FN₄O₄S-

SMILES:

S(C)c1nc(F)nc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C11H12FN4O4S/c1-21-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-18H,2H2,1H3/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5812 kcal/mol

Physical Properties
Molecular Weight: 315.305 g/mol	logS: -3.23144	SlogP: -0.1675	Reactive groups: 1

Topological Properties
Globularity: 0.0738178	Sterimol/B1: 3.22337	Sterimol/B2: 3.42597	Sterimol/B3: 3.51655
Sterimol/B4: 4.79122	Sterimol/L: 15.6298

Surface and Volume Properties
Accessible surface: 494.981	Positive charged surface: 282.553	Negative charged surface: 212.428	Volume: 249.25
Hydrophobic surface: 272.098	Hydrophilic surface: 222.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02423022
NCID-ZINC04974963